data_La2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   6.9
_cell_angle_alpha   150.12
_cell_angle_beta   138.61
_cell_angle_gamma   51.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2MoBr
_chemical_formula_sum   'La2 Mo1 Br1'
_cell_volume   107.59
_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  La1  1  0.78  0.0  0.15  1.0
  La  La2  1  0.0  0.0  0.59  1.0
  Mo  Mo3  1  0.78  0.0  0.16  1.0
  Br  Br0  1  0.0  0.0  0.72  1.0

data_La2MoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.88
_cell_length_c   6.9
_cell_angle_alpha   110.69
_cell_angle_beta   104.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2MoBr
_chemical_formula_sum   'La2 Mo1 Br1'
_cell_volume   107.59
_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  0.41  0.41  0.41  1.0
  La  La1  1  0.63  0.85  0.63  1.0
  Mo  Mo2  1  0.62  0.84  0.62  1.0
  Br  Br3  1  0.28  0.28  0.28  1.0

La La Mo Br