data_IrPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   3.93
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPt3
_chemical_formula_sum   'Ir1 Pt3'
_cell_volume   61.4
_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  0.0  1.0
  Pt  Pt1  1  0.0  0.0  0.79  1.0
  Pt  Pt2  1  0.4  0.96  0.36  1.0
  Pt  Pt3  1  0.4  0.96  0.22  1.0

data_IrPt3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   3.93
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPt3
_chemical_formula_sum   'Ir1 Pt3'
_cell_volume   61.4
_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  0.0  1.0
  Pt  Pt1  1  0.0  0.0  0.79  1.0
  Pt  Pt2  1  0.4  0.96  0.22  1.0
  Pt  Pt3  1  0.4  0.96  0.36  1.0

Ir Pt Pt Pt
Ir Pt Pt Pt 0 1 o o - 2 3 o o o 