data_[Ca1Y1Si4Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Si  1.9000  1.1000  0.5400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.4954]
_cell_length_b [3.9647]
_cell_length_c [8.2846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3784]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaY(Si2Ru)2]
_chemical_formula_sum '[Ca1 Y1 Si4 Ru2]'
_cell_volume [144.7532]
_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
[
  Ca  Ca0  1  0.4231  0.0000  0.3015  1
  Y  Y1  1  0.5778  0.5000  0.7010  1
  Si  Si2  1  0.0339  0.0000  0.5908  1
  Si  Si3  1  0.3347  0.5000  0.0121  1
  Si  Si4  1  0.6637  0.0000  0.9869  1
  Si  Si5  1  0.9685  0.5000  0.4112  1
  Ru  Ru6  1  0.1188  0.0000  0.8824  1
  Ru  Ru7  1  0.8796  0.5000  0.1141  1
]