La2NiO4_interstitial.cif

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

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_chemical_name_common                  'sm_isp_SD1404597-standardized_unitcell'
_cell_length_a                         3.86400
_cell_length_b                         3.86400
_cell_length_c                         12.66000
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_space_group_name_H-M_alt              'I 4/m m m'
_space_group_IT_number                 139

loop_
_space_group_symop_operation_xyz
   'x, y, z'
   '-x, -y, -z'
   '-x, -y, z'
   'x, y, -z'
   '-y, x, z'
   'y, -x, -z'
   'y, -x, z'
   '-y, x, -z'
   '-x, y, -z'
   'x, -y, z'
   'x, -y, -z'
   '-x, y, z'
   'y, x, -z'
   '-y, -x, z'
   '-y, -x, -z'
   'y, x, z'
   'x+1/2, y+1/2, z+1/2'
   '-x+1/2, -y+1/2, -z+1/2'
   '-x+1/2, -y+1/2, z+1/2'
   'x+1/2, y+1/2, -z+1/2'
   '-y+1/2, x+1/2, z+1/2'
   'y+1/2, -x+1/2, -z+1/2'
   'y+1/2, -x+1/2, z+1/2'
   '-y+1/2, x+1/2, -z+1/2'
   '-x+1/2, y+1/2, -z+1/2'
   'x+1/2, -y+1/2, z+1/2'
   'x+1/2, -y+1/2, -z+1/2'
   '-x+1/2, y+1/2, z+1/2'
   'y+1/2, x+1/2, -z+1/2'
   '-y+1/2, -x+1/2, z+1/2'
   '-y+1/2, -x+1/2, -z+1/2'
   'y+1/2, x+1/2, z+1/2'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   O1         1.0     0.000000      0.000000      0.153310     Biso  1.000000 O
   La1        1.0     0.000000      0.000000      0.353770     Biso  1.000000 La
   O2         1.0     0.000000      0.500000      0.000000     Biso  1.000000 O
   Ni1        1.0     0.000000      0.000000      0.000000     Biso  1.000000 Ni
   Oi         1.0     0.000000      0.500000      0.250000     Biso  1.000000 O