data_LaBiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   138.14
_cell_angle_beta   138.14
_cell_angle_gamma   60.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBiBr2
_chemical_formula_sum   'La1 Bi1 Br2'
_cell_volume   116.47
_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  0.0  0.0  0.54  1.0
  Bi  Bi0  1  0.0  0.29  0.77  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.29  0.0  0.77  1.0

data_LaBiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   6.42
_cell_angle_alpha   110.93
_cell_angle_beta   110.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBiBr2
_chemical_formula_sum   'La1 Bi1 Br2'
_cell_volume   116.47
_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  0.54  0.54  0.54  1.0
  Bi  Bi1  1  0.48  0.77  0.48  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.77  0.48  0.48  1.0

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