data_[Ni1P2Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.0589]
_cell_length_b [3.2817]
_cell_length_c [4.9197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2263]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NiP2Au]
_chemical_formula_sum '[Ni1 P2 Au1]'
_cell_volume [59.7589]
_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  0.4163  0.5000  0.2376  1
  P  P1  1  0.5682  0.5000  0.8401  1
  P  P2  1  0.9947  0.0000  0.9543  1
  Au  Au3  1  0.0209  0.0000  0.4680  1
]