data_La2CoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   3.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2CoBr
_chemical_formula_sum   'La2 Co1 Br1'
_cell_volume   97.19
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  La  La2  1  0.82  0.89  0.76  1.0
  La  La3  1  0.82  0.11  0.76  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.64  0.0  0.0  1.0

data_La2CoBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.52
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   La2CoBr
_chemical_formula_sum   'La2 Co1 Br1'
_cell_volume   97.26
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  La  La0  2  0.76  0.11  0.82  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  -0.0  0.0  0.64  1.0

La La Co Br
La La Co Br 0 1 o + o 0 2 + + + 0 3 o + + 1 3 o o + 1 2 + o + 