data_MoPbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   4.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPbBr2
_chemical_formula_sum   'Mo1 Pb1 Br2'
_cell_volume   106.33
_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  Mo2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.52  0.52  0.0  1.0
  Br  Br0  1  0.52  0.0  0.09  1.0
  Br  Br1  1  0.0  0.52  0.09  1.0

data_MoPbBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   4.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoPbBr2
_chemical_formula_sum   'Mo2 Pb2 Br4'
_cell_volume   212.66
_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
  Mo  Mo0  2  0.0  0.0  0.0  1.0
  Pb  Pb1  2  0.02  0.5  0.0  1.0
  Br  Br2  4  0.26  0.26  0.09  1.0

Mo Pb Br Br
Mo Pb Br Br 0 2 - o o 0 2 o o o 0 3 o - o 0 3 o o o 1 3 o o o 1 3 + o o 1 2 o o o 1 2 o + o 