data_NiOsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   2.66
_cell_angle_alpha   99.4
_cell_angle_beta   99.4
_cell_angle_gamma   117.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiOsAu2
_chemical_formula_sum   'Ni1 Os1 Au2'
_cell_volume   62.27
_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
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.73  0.0  0.0  1.0
  Au  Au0  1  0.94  0.73  0.26  1.0
  Au  Au1  1  0.94  0.27  0.26  1.0

data_NiOsAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   5.25
_cell_length_c   5.29
_cell_angle_alpha   116.88
_cell_angle_beta   99.4
_cell_angle_gamma   100.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiOsAu2
_chemical_formula_sum   'Ni1 Os1 Au2'
_cell_volume   62.27
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  -0.0  0.0  0.73  1.0
  Au  Au2  1  0.53  0.27  0.21  1.0
  Au  Au3  1  0.99  0.73  0.67  1.0

Ni Os Au Au