#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Ba6 Cl1 Co6 O16'
_chemical_formula_weight                 1469.1
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   hexagonal
_symmetry_space_group_name_H-M           'P -6 m 2'
_symmetry_space_group_name_Hall          'P -6;2'
_symmetry_Int_Tables_number              187
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
 1   x,y,z
 2   -y,x-y,z
 3   -x+y,-x,z
 4   x,y,-z
 5   -y,x-y,-z
 6   -x+y,-x,-z
 7   -y,-x,z
 8   -x+y,y,z
 9   x,x-y,z
 10  -y,-x,-z
 11  -x+y,y,-z
 12  x,x-y,-z
 13  x,y,z
 14  -y,x-y,z
 15  -x+y,-x,z
 16  x,y,-z
 17  -y,x-y,-z
 18  -x+y,-x,-z
 19  -y,-x,z
 20  -x+y,y,z
 21  x,x-y,z
 22  -y,-x,-z
 23  -x+y,y,-z
 24  x,x-y,-z
_cell_length_a                           5.6487
_cell_length_b                           5.6487
_cell_length_c                           14.4658(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             399.733(6)

loop_
 _jana_cell_twin_matrix_id
 _jana_cell_twin_volume_fraction
 _jana_cell_twin_matrix_1_1
 _jana_cell_twin_matrix_1_2
 _jana_cell_twin_matrix_1_3
 _jana_cell_twin_matrix_2_1
 _jana_cell_twin_matrix_2_2
 _jana_cell_twin_matrix_2_3
 _jana_cell_twin_matrix_3_1
 _jana_cell_twin_matrix_3_2
 _jana_cell_twin_matrix_3_3
 ? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z                    1

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            0
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            6.1007
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     ?

_exptl_absorpt_coefficient_mu            20.803
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              0
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 ?
_diffrn_radiation_wavelength             0.71069
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          ?
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    ?
_diffrn_reflns_theta_min                 ?
_diffrn_reflns_theta_max                 ?
_diffrn_reflns_theta_full                ?
_diffrn_measured_fraction_theta_max      ?
_diffrn_measured_fraction_theta_full     ?
_diffrn_reflns_av_R_equivalents          ?
_diffrn_reflns_av_sigmaI/netI            ?
_diffrn_reflns_limit_h_min               ?
_diffrn_reflns_limit_h_max               ?
_diffrn_reflns_limit_k_min               ?
_diffrn_reflns_limit_k_max               ?
_diffrn_reflns_limit_l_min               ?
_diffrn_reflns_limit_l_max               ?
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     ?
_reflns_number_gt                        ?
_reflns_threshold_expression             ?

_refine_ls_structure_factor_coef         ?
_refine_ls_R_factor_gt                   ?
_refine_ls_wR_factor_gt                  ?
_refine_ls_R_factor_all                  ?
_refine_ls_wR_factor_ref                 ?
_refine_ls_goodness_of_fit_ref           ?
_refine_ls_goodness_of_fit_gt            ?
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 ?
_refine_ls_number_parameters             ?
_refine_ls_number_restraints             ?
_refine_ls_number_constraints            ?
_refine_ls_weighting_scheme              ?
_refine_ls_weighting_details             ?
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  ?
_refine_ls_shift/su_mean                 ?
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method             ?
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Ba -0.3244  2.2819
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Co  0.3494  0.9721
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Cl  0.1484  0.1585
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O   0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Ba1 Ba 0 0 0.2048(5) Uiso 0.0287(7) 2 1 d . . .
  Ba2 Ba 0.666667 0.333333 0.3573(6) Uiso 0.0287(7) 2 1 d . . .
  Ba3 Ba 0.333333 0.666667 0 Uiso 0.0287(7) 1 1 d . . .
  Ba4 Ba 0 0 0.5 Uiso 0.0287(7) 1 1 d . . .
  Co1 Co 0.333333 0.666667 0.2398(12) Uiso 0.0287(7) 2 1 d . . .
  Co2 Co 0.333333 0.666667 0.4162(12) Uiso 0.0287(7) 2 1 d . . .
  Co3 Co 0.666667 0.333333 0.1214(11) Uiso 0.0287(7) 2 1 d . . .
  Cl1 Cl 0 0 0 Uiso 0.0287(7) 1 1 d . . .
  O1 O 0.1877(5) -0.1877(5) 0.3343(3) Uiso 0.0287(7) 6 1 d . . .
  O2 O 0.4949(5) -0.4949(5) 0.1674(3) Uiso 0.0287(7) 6 1 d . . .
  O3 O 0.4861(8) -0.4861(8) 0.5 Uiso 0.0287(7) 3 1 d . . .
  O4 O 0.6994(18) -0.6994(18) 0 Uiso 0.0287(7) 3 0.25 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
 ? ? ? ? ? ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
 ? ? ? ? ? ? ? ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST

loop_
 _refln_index_h
 _refln_index_k
 _refln_index_l
 _refln_F_squared_calc
 _refln_F_squared_meas
 _refln_F_squared_sigma
 _refln_observed_status
 ? ? ? ? ? ? ?



