data_OsPb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.45
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   OsPb2Se
_chemical_formula_sum   'Os1 Pb2 Se1'
_cell_volume   90.54
_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
  Os  Os0  1  0.61  0.73  0.64  1.0
  Pb  Pb1  1  0.0  0.0  0.59  1.0
  Pb  Pb2  1  0.61  0.73  0.47  1.0
  Se  Se3  1  0.0  0.0  0.61  1.0

data_OsPb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.45
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   OsPb2Se
_chemical_formula_sum   'Os1 Pb2 Se1'
_cell_volume   90.54
_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
  Os  Os0  1  0.61  0.73  0.64  1.0
  Pb  Pb1  1  0.0  0.0  0.59  1.0
  Pb  Pb2  1  0.61  0.73  0.47  1.0
  Se  Se3  1  0.0  0.0  0.61  1.0

Os Pb Pb Se
Os Pb Pb Se 0 3 + + o 0 1 + + o 0 2 o o o 1 3 o o o 