data_LaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48
_cell_length_b   7.48
_cell_length_c   7.63
_cell_angle_alpha   110.92
_cell_angle_beta   110.92
_cell_angle_gamma   29.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBr
_chemical_formula_sum   'La3 Br3'
_cell_volume   195.01
_cell_formula_units_Z   3
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  0.06  0.0  0.03  1.0
  La  La4  1  0.11  0.0  0.14  1.0
  La  La5  1  0.86  0.0  0.17  1.0
  Br  Br0  1  0.07  0.0  0.02  1.0
  Br  Br1  1  0.22  0.0  0.82  1.0
  Br  Br2  1  0.6  0.0  0.19  1.0

data_LaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   7.48
_cell_length_c   7.63
_cell_angle_alpha   110.92
_cell_angle_beta   90.0
_cell_angle_gamma   104.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBr
_chemical_formula_sum   'La3 Br3'
_cell_volume   195.01
_cell_formula_units_Z   3
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  0.14  0.83  1.0
  La  La1  1  0.0  0.89  0.86  1.0
  La  La2  1  0.0  0.94  0.97  1.0
  Br  Br3  1  0.0  0.4  0.81  1.0
  Br  Br4  1  0.0  0.78  0.18  1.0
  Br  Br5  1  0.0  0.93  0.98  1.0

La La La Br Br Br
La La La Br Br Br 0 3 o o o 0 1 o o o 0 2 - o o 0 4 o o - 1 3 o o o 1 2 - o o 2 5 o o o 2 3 + o o 3 4 o o - 