data_[Ni2Mo4]
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 [P31m]
_cell_length_a [4.6303]
_cell_length_b [4.6303]
_cell_length_c [17.1129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [NiMo2]
_chemical_formula_sum '[Ni2 Mo4]'
_cell_volume [317.7397]
_cell_formula_units_Z [2]
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  2  0.3333  0.6667  0.5621  1
  Mo  Mo1  3  0.0000  0.6632  0.4386  1
  Mo  Mo2  1  0.0000  0.0000  0.5600  1
]