data_LaCo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   121.23
_cell_angle_beta   121.23
_cell_angle_gamma   87.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCo2Br
_chemical_formula_sum   'La1 Co2 Br1'
_cell_volume   81.05
_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  La3  1  0.4  0.0  0.76  1.0
  Co  Co1  1  0.0  0.4  0.76  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.52  1.0

data_LaCo2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.89
_cell_angle_alpha   119.39
_cell_angle_beta   119.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCo2Br
_chemical_formula_sum   'La1 Co2 Br1'
_cell_volume   81.05
_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  La0  1  0.24  0.0  0.64  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.64  0.4  0.64  1.0
  Br  Br3  1  0.48  0.0  0.48  1.0

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