data_PtPbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.7
_cell_length_b   8.7
_cell_length_c   8.7
_cell_angle_alpha   24.92
_cell_angle_beta   24.92
_cell_angle_gamma   24.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtPbBr2
_chemical_formula_sum   'Pt1 Pb1 Br2'
_cell_volume   103.01
_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
  Pt  Pt3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.0  0.64  1.0
  Br  Br0  1  0.0  0.0  0.81  1.0
  Br  Br1  1  0.0  0.0  0.48  1.0

data_PtPbBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.51
_cell_length_b   3.76
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   104.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PtPbBr2
_chemical_formula_sum   'Pt2 Pb2 Br4'
_cell_volume   206.02
_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
  Pt  Pt0  2  0.0  0.0  0.0  1.0
  Pb  Pb1  2  0.0  0.0  0.36  1.0
  Br  Br2  2  -0.0  0.0  0.19  1.0
  Br  Br3  2  0.0  0.0  0.52  1.0

Pt Pb Br Br