data_IrPtSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   147.5
_cell_angle_beta   139.69
_cell_angle_gamma   52.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPtSe
_chemical_formula_sum   'Ir1 Pt1 Se1'
_cell_volume   48.42
_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  0.12  1.0
  Pt  Pt1  1  0.0  0.0  0.19  1.0
  Se  Se2  1  0.0  0.0  0.3  1.0

data_IrPtSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   3.58
_cell_length_c   5.19
_cell_angle_alpha   110.16
_cell_angle_beta   106.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPtSe
_chemical_formula_sum   'Ir1 Pt1 Se1'
_cell_volume   48.42
_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  0.12  0.12  1.0
  Pt  Pt1  1  0.0  0.19  0.19  1.0
  Se  Se2  1  0.0  0.3  0.3  1.0

Ir Pt Se
Ir Pt Se 0 1 o o o 1 2 o o o 