 
######################################################################
data_NAC
_gsas_GSASII_version  5804

# phase info for NAC follows
_pd_phase_name  NAC
_cell_length_a  10.251218
_cell_length_b  10.251218
_cell_length_c  10.251218
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  90
_cell_volume  1077.275
_exptl_crystal_density_diffrn  2.9975
_symmetry_cell_setting  cubic
_space_group_name_H-M_alt  "I 21 3"
_space_group_name_Hall  "I 2b 2c 3"
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  z,x,y
     3  y,z,x
     4  1/2+x,1/2-y,-z
     5  -z,1/2+x,1/2-y
     6  1/2-y,-z,1/2+x
     7  1/2-z,-x,1/2+y
     8  1/2+y,1/2-z,-x
     9  -y,1/2+z,1/2-x
    10  1/2-x,-y,1/2+z
    11  1/2+z,1/2-x,-y
    12  -x,1/2+y,1/2-z
    13  1/2+x,1/2+y,1/2+z
    14  1/2+z,1/2+x,1/2+y
    15  1/2+y,1/2+z,1/2+x
    16  x,-y,1/2-z
    17  1/2-z,x,-y
    18  -y,1/2-z,x
    19  -z,1/2-x,y
    20  y,-z,1/2-x
    21  1/2-y,z,-x
    22  -x,1/2-y,z
    23  z,-x,1/2-y
    24  1/2-x,y,-z

# 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_occupancy
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_site_symmetry_multiplicity
Ca1    Ca2+ 0.46652     0.00000     0.25000     1.0000     Uani 0.0086     12  
Al1    Al3+ 0.24866     0.24866     0.24866     1.0000     Uani 0.0078     8   
Na1    Na1+ 0.08462     0.08462     0.08462     1.0000     Uani 0.0255     8   
F1     F1-  0.13825     0.30584     0.12061     1.0000     Uani 0.0113     24  
F2     F1-  0.36399     0.36257     0.18698     1.0000     Uani 0.0133     24  
F3     F1-  0.46141     0.46141     0.46141     1.0000     Uani 0.0095     8   


loop_  _atom_type_symbol _atom_type_number_in_cell
  Al+3    8
  Ca+2    12
  F-1     56
  Na+1    8

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  6
_chemical_formula_sum  "Al1.333 Ca2 F9.333 Na1.333"
_chemical_formula_weight  324.1
