data_IrPb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   3.56
_cell_angle_alpha   95.03
_cell_angle_beta   95.03
_cell_angle_gamma   100.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPb2Se
_chemical_formula_sum   'Ir1 Pb2 Se1'
_cell_volume   92.49
_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
  Ir  Ir0  1  0.3  0.0  0.0  1.0
  Pb  Pb1  1  0.4  0.99  0.76  1.0
  Pb  Pb2  1  0.4  0.01  0.76  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_IrPb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   100.73
_cell_angle_beta   95.03
_cell_angle_gamma   95.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPb2Se
_chemical_formula_sum   'Ir1 Pb2 Se1'
_cell_volume   92.49
_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
  Ir  Ir0  1  -0.0  0.3  0.0  1.0
  Pb  Pb1  1  0.76  0.4  0.01  1.0
  Pb  Pb2  1  0.76  0.4  0.99  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ir Pb Pb Se
Ir Pb Pb Se 0 1 o - - 0 2 o o - 0 3 o o o 1 2 o + o 