data_[Si4As4Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1832]
_cell_length_b [5.9236]
_cell_length_c [6.4662]
_cell_angle_alpha [85.4278]
_cell_angle_beta [68.2858]
_cell_angle_gamma [70.4872]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si4As4Ru]
_chemical_formula_sum '[Si4 As4 Ru1]'
_cell_volume [173.6345]
_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  0.2375  0.3460  0.4318  1.0
  Si  Si1  1  0.3431  0.6029  0.8854  1.0
  Si  Si2  1  0.6820  0.7805  0.2179  1.0
  Si  Si3  1  0.8504  0.9690  0.6972  1.0
  As  As4  1  0.1615  0.0131  0.3178  1.0
  As  As5  1  0.3404  0.2254  0.7627  1.0
  As  As6  1  0.6266  0.4128  0.1184  1.0
  As  As7  1  0.7614  0.6449  0.5648  1.0
  Ru  Ru8  1  0.9973  0.9872  0.9956  1.0
]