data_MoPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56
_cell_length_b   7.56
_cell_length_c   7.56
_cell_angle_alpha   155.41
_cell_angle_beta   142.1
_cell_angle_gamma   45.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPb2Br
_chemical_formula_sum   'Mo1 Pb2 Br1'
_cell_volume   110.21
_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
  Mo  Mo1  1  0.0  0.46  0.31  1.0
  Pb  Pb2  1  0.0  0.0  0.91  1.0
  Pb  Pb3  1  0.61  0.0  0.5  1.0
  Br  Br0  1  0.0  0.0  0.16  1.0

data_MoPb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.91
_cell_length_c   7.56
_cell_angle_alpha   108.95
_cell_angle_beta   102.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPb2Br
_chemical_formula_sum   'Mo1 Pb2 Br1'
_cell_volume   110.21
_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
  Mo  Mo0  1  0.69  0.15  0.15  1.0
  Pb  Pb1  1  0.09  0.09  0.09  1.0
  Pb  Pb2  1  0.11  0.5  0.11  1.0
  Br  Br3  1  0.84  0.84  0.84  1.0

Mo Pb Pb Br