data_[Ce4Si3Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Si  1.9000  1.1000  0.5400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.0037]
_cell_length_b [4.3322]
_cell_length_c [10.4824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ce4Si3Ru]
_chemical_formula_sum '[Ce4 Si3 Ru1]'
_cell_volume [181.8142]
_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
[
  Ce  Ce0  1  0.0000  0.0000  0.8627  1.0
  Ce  Ce1  1  0.0000  0.5000  0.3604  1.0
  Ce  Ce2  1  0.5000  0.0000  0.1364  1.0
  Ce  Ce3  1  0.5000  0.5000  0.6589  1.0
  Si  Si4  1  0.0000  0.0000  0.5751  1.0
  Si  Si5  1  0.0000  0.5000  0.0647  1.0
  Si  Si6  1  0.5000  0.0000  0.4325  1.0
  Ru  Ru7  1  0.5000  0.5000  0.9093  1.0
]