data_[Mo4Ru2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7353]
_cell_length_b [6.7456]
_cell_length_c [6.8428]
_cell_angle_alpha [92.0092]
_cell_angle_beta [94.1574]
_cell_angle_gamma [93.6949]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mo2RuSe4]
_chemical_formula_sum '[Mo4 Ru2 Se8]'
_cell_volume [309.1867]
_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
[
  Mo  Mo0  2  0.2331  0.5422  0.4115  1.0
  Mo  Mo1  2  0.4167  0.2341  0.5518  1.0
  Ru  Ru2  2  0.4504  0.5872  0.7649  1.0
  Se  Se3  2  0.1313  0.3706  0.7321  1.0
  Se  Se4  2  0.2228  0.2145  0.2163  1.0
  Se  Se5  2  0.2680  0.8684  0.6247  1.0
  Se  Se6  2  0.3735  0.7186  0.1192  1.0
]