data_[Sn4Ru4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5245]
_cell_length_b [6.3686]
_cell_length_c [6.5310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnRuSe]
_chemical_formula_sum '[Sn4 Ru4 Se4]'
_cell_volume [248.9943]
_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
[
  Sn  Sn0  4  0.3681  0.6416  0.1224  1
  Ru  Ru1  4  0.1984  0.0089  0.1879  1
  Se  Se2  4  0.1535  0.1339  0.8208  1
]