data_[Mn2Ru2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.4453]
_cell_length_b [3.4900]
_cell_length_c [18.4361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MnRuSe4]
_chemical_formula_sum '[Mn2 Ru2 Se8]'
_cell_volume [736.4080]
_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
[
  Mn  Mn0  2  0.1503  0.7500  0.4957  1
  Ru  Ru1  2  0.3460  0.2500  0.4998  1
  Se  Se2  2  0.0449  0.2500  0.5667  1
  Se  Se3  2  0.1981  0.2500  0.4068  1
  Se  Se4  2  0.2872  0.7500  0.5883  1
  Se  Se5  2  0.4580  0.7500  0.4308  1
]