data_IrPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   132.02
_cell_angle_beta   132.02
_cell_angle_gamma   70.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPbSe2
_chemical_formula_sum   'Ir1 Pb1 Se2'
_cell_volume   82.98
_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  0.0  0.38  1.0
  Pb  Pb1  1  0.0  0.18  0.19  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.18  0.0  0.19  1.0

data_IrPbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   5.35
_cell_angle_alpha   113.99
_cell_angle_beta   113.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPbSe2
_chemical_formula_sum   'Ir1 Pb1 Se2'
_cell_volume   82.98
_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  0.38  0.38  0.38  1.0
  Pb  Pb1  1  0.01  0.19  0.01  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.19  0.01  0.01  1.0

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