data_[Si4P4Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  P  2.1900  1.0000  0.5500
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9703]
_cell_length_b [5.6659]
_cell_length_c [6.2083]
_cell_angle_alpha [85.5944]
_cell_angle_beta [68.2701]
_cell_angle_gamma [70.7544]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si4P4Ru]
_chemical_formula_sum '[Si4 P4 Ru1]'
_cell_volume [153.1281]
_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  0.3438  0.4323  1.0
  Si  Si1  1  0.3588  0.5945  0.8809  1.0
  Si  Si2  1  0.6702  0.7756  0.2264  1.0
  Si  Si3  1  0.8443  0.9728  0.6894  1.0
  P  P4  1  0.1599  0.0152  0.3187  1.0
  P  P5  1  0.3414  0.2270  0.7587  1.0
  P  P6  1  0.6216  0.4110  0.1221  1.0
  P  P7  1  0.7664  0.6422  0.5636  1.0
  Ru  Ru8  1  0.9998  0.9997  0.9995  1.0
]