data_LaB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.65
_cell_angle_alpha   118.88
_cell_angle_beta   118.88
_cell_angle_gamma   36.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaB2Br
_chemical_formula_sum   'La1 B2 Br1'
_cell_volume   77.24
_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  0.51  0.0  0.86  1.0
  B  B0  1  0.16  0.0  0.39  1.0
  B  B1  1  0.05  0.0  0.4  1.0
  Br  Br2  1  0.68  0.0  0.51  1.0

data_LaB2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.18
_cell_length_c   5.52
_cell_angle_alpha   63.65
_cell_angle_beta   72.98
_cell_angle_gamma   71.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaB2Br
_chemical_formula_sum   'La1 B2 Br1'
_cell_volume   77.24
_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  0.0  0.66  0.86  1.0
  B  B1  1  0.0  0.65  0.4  1.0
  B  B2  1  0.0  0.77  0.39  1.0
  Br  Br3  1  0.0  0.17  0.51  1.0

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