data_[Ni21Mo18]
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 [R-3m]
_cell_length_a [4.7581]
_cell_length_b [4.7581]
_cell_length_c [25.7977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ni7Mo6]
_chemical_formula_sum '[Ni21 Mo18]'
_cell_volume [505.7959]
_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
[
  Ni  Ni0  18  0.0016  0.5008  0.4100  1
  Ni  Ni1  3  0.0000  0.0000  0.0000  1
  Mo  Mo2  6  0.0000  0.0000  0.1691  1
  Mo  Mo3  6  0.0000  0.0000  0.3472  1
  Mo  Mo4  6  0.0000  0.0000  0.4527  1
]