data_[Si1Ru1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.7927]
_cell_length_b [4.1812]
_cell_length_c [5.5564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SiRuSe2]
_chemical_formula_sum '[Si1 Ru1 Se2]'
_cell_volume [86.4637]
_cell_formula_units_Z [1]
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  1  0.4980  0.0000  0.5898  1
  Ru  Ru1  1  0.2608  0.5000  0.6578  1
  Se  Se2  1  0.0410  0.0000  0.8914  1
  Se  Se3  1  0.7002  0.5000  0.3611  1
]