data_MnPt2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   7.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPt2Au
_chemical_formula_sum   'Mn1 Pt2 Au1'
_cell_volume   63.45
_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
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.98  0.0  0.78  1.0
  Pt  Pt3  1  0.98  0.0  0.09  1.0
  Au  Au0  1  0.0  0.0  0.93  1.0

data_MnPt2Au
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   7.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MnPt2Au
_chemical_formula_sum   'Mn1 Pt2 Au1'
_cell_volume   63.48
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.98  0.0  0.09  1.0
  Pt  Pt2  1  0.98  0.0  0.78  1.0
  Au  Au3  1  0.0  0.0  0.93  1.0

Mn Pt Pt Au
Mn Pt Pt Au 0 3 o o - 0 2 - o o 1 3 + o o 