data_[Ca4La12Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.8491]
_cell_length_b [7.9635]
_cell_length_c [6.9171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaLa3Ru]
_chemical_formula_sum '[Ca4 La12 Ru4]'
_cell_volume [721.2516]
_cell_formula_units_Z [4]
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  2  0.2004  0.0000  0.5930  1.0
  Ca  Ca1  2  0.4534  0.5000  0.0960  1.0
  La  La2  4  0.2041  0.2491  0.0968  1.0
  La  La3  4  0.4524  0.2451  0.5943  1.0
  La  La4  2  0.2037  0.5000  0.6008  1.0
  La  La5  2  0.4533  0.0000  0.0950  1.0
  Ru  Ru6  2  0.0873  0.5000  0.8499  1.0
  Ru  Ru7  2  0.3221  0.0000  0.3113  1.0
]