data_ZrPtAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   138.98
_cell_angle_beta   138.98
_cell_angle_gamma   59.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPtAu
_chemical_formula_sum   'Zr1 Pt1 Au1'
_cell_volume   55.24
_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
  Zr  Zr2  1  0.0  0.0  0.92  1.0
  Pt  Pt1  1  0.0  0.0  0.86  1.0
  Au  Au0  1  0.0  0.0  0.01  1.0

data_ZrPtAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   119.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrPtAu
_chemical_formula_sum   'Zr2 Pt2 Au2'
_cell_volume   110.48
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.0  0.0  0.08  1.0
  Pt  Pt1  2  0.0  0.0  0.14  1.0
  Au  Au2  2  0.0  0.0  0.99  1.0

Zr Pt Au
Zr Pt Au 0 1 o o o 0 2 o o + 