data_[Si4Ni12Mo8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [7.6050]
_cell_length_b [4.7930]
_cell_length_c [8.1623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SiNi3Mo2]
_chemical_formula_sum '[Si4 Ni12 Mo8]'
_cell_volume [297.5276]
_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
[
  Si  Si0  4  0.0000  0.2466  0.5810  1.0
  Ni  Ni1  4  0.2408  0.0000  0.0069  1.0
  Ni  Ni2  4  0.5000  0.2462  0.4163  1.0
  Ni  Ni3  2  0.0000  0.0000  0.8168  1.0
  Ni  Ni4  2  0.5000  0.0000  0.1708  1.0
  Mo  Mo5  4  0.1892  0.0000  0.3370  1.0
  Mo  Mo6  4  0.3173  0.0000  0.6651  1.0
]