data_[Ni8Mo4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.7017]
_cell_length_b [4.7017]
_cell_length_c [7.7254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ni2Mo]
_chemical_formula_sum '[Ni8 Mo4]'
_cell_volume [147.9006]
_cell_formula_units_Z [4]
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  6  0.1691  0.8309  0.2500  1.0
  Ni  Ni1  2  0.0000  0.0000  0.0000  1.0
  Mo  Mo2  4  0.3333  0.6667  0.9415  1.0
]