data_LaBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   139.02
_cell_angle_beta   139.02
_cell_angle_gamma   59.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBBr2
_chemical_formula_sum   'La1 B1 Br2'
_cell_volume   95.44
_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  0.13  0.0  0.64  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.13  0.64  1.0
  Br  Br2  1  0.0  0.0  0.28  1.0

data_LaBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   6.07
_cell_angle_alpha   110.49
_cell_angle_beta   110.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBBr2
_chemical_formula_sum   'La1 B1 Br2'
_cell_volume   95.44
_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  0.36  0.0  0.49  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.49  0.13  0.49  1.0
  Br  Br3  1  0.72  0.0  0.72  1.0

La B Br Br
La B Br Br 0 2 o o o 0 3 o o o 1 3 o o o 2 3 o o o 