 
######################################################################
data_LaMnO3-Pbnm

# phase info for LaMnO3-Pbnm follows
_pd_phase_name  LaMnO3-Pbnm
_cell_measurement_temperature  ?
_cell_length_a  5.538767
_cell_length_b  5.744239
_cell_length_c  7.705918
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  90
_cell_volume  245.223
_exptl_crystal_density_diffrn  6.5506
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  "P b n m"
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  1/2-x,1/2+y,z
     3  1/2+x,1/2-y,1/2+z
     4  -x,-y,1/2+z
     5  -x,-y,-z
     6  1/2+x,1/2-y,-z
     7  1/2-x,1/2+y,1/2-z
     8  x,y,1/2-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
La2    La   0.49274     0.45183     0.75000     1.0000     Uani 0.0052     4   
Mn1    Mn   0.00000     0.50000     0.00000     1.0000     Uani 0.0038     4   
O1     O    0.07196     0.48633     0.25000     1.0000     Uani 0.0070     4   
O6     O    0.22566     0.19343     0.96069     1.0000     Uani 0.0076     8   

loop_
   _atom_site_aniso_label
   _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
La2    0.0052      0.0052      0.0052      0.0000      0.0000      0.0000      
Mn1    0.0038      0.0038      0.0038      0.0000      0.0000      0.0000      
O1     0.0070      0.0070      0.0070      0.0000      0.0000      0.0000      
O6     0.0076      0.0076      0.0076      0.0000      0.0000      0.0000      

loop_  _atom_type_symbol _atom_type_number_in_cell
  La      4
  Mn      4
  O       12

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  1
_chemical_formula_sum  "La4 Mn4 O12"
_chemical_formula_weight  967.36
