data_[Ca2Si1Ge1Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  Ge  2.0100  1.2500  0.7700
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.3060]
_cell_length_b [4.3060]
_cell_length_c [6.6709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ca2SiGeRu2]
_chemical_formula_sum '[Ca2 Si1 Ge1 Ru2]'
_cell_volume [123.6920]
_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  0.3204  1
  Ca  Ca1  1  0.5000  0.5000  0.6829  1
  Si  Si2  1  0.5000  0.5000  0.1706  1
  Ge  Ge3  1  0.0000  0.0000  0.8135  1
  Ru  Ru4  2  0.0000  0.5000  0.0063  1
]