data_[Mo6P3Au3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  P  2.1900  1.0000  0.5500
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.9194]
_cell_length_b [2.9194]
_cell_length_c [26.6558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mo2PAu]
_chemical_formula_sum '[Mo6 P3 Au3]'
_cell_volume [196.7510]
_cell_formula_units_Z [3]
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
[
  Mo  Mo0  3  0.0000  0.0000  0.0048  1
  Mo  Mo1  3  0.0000  0.0000  0.7564  1
  P  P2  3  0.0000  0.0000  0.4893  1
  Au  Au3  3  0.0000  0.0000  0.2495  1
]