data_La2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   118.88
_cell_angle_beta   118.88
_cell_angle_gamma   91.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2BBr
_chemical_formula_sum   'La2 B1 Br1'
_cell_volume   94.65
_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  0.0  0.59  0.77  1.0
  La  La3  1  0.59  0.0  0.77  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.54  1.0

data_La2BBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.07
_cell_length_b   7.32
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   134.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2BBr
_chemical_formula_sum   'La4 B2 Br2'
_cell_volume   189.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.03  0.21  0.23  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.46  0.0  0.46  1.0

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