data_[Ca2Fe1Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.3703]
_cell_length_b [3.3703]
_cell_length_c [8.3845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ca2FeRu]
_chemical_formula_sum '[Ca2 Fe1 Ru1]'
_cell_volume [95.2407]
_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  0.0000  0.0000  0.9236  1
  Ca  Ca1  1  0.5000  0.5000  0.3250  1
  Fe  Fe2  1  0.0000  0.0000  0.5784  1
  Ru  Ru3  1  0.5000  0.5000  0.6731  1
]