data_[Ca2La6Ru2]
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 [P1]
_cell_length_a [6.8415]
_cell_length_b [7.6018]
_cell_length_c [7.9048]
_cell_angle_alpha [74.4069]
_cell_angle_beta [88.8358]
_cell_angle_gamma [63.8744]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaLa3Ru]
_chemical_formula_sum '[Ca2 La6 Ru2]'
_cell_volume [353.2272]
_cell_formula_units_Z [2]
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  0.5486  0.0898  0.3330  1.0
  Ca  Ca1  1  0.6265  0.5953  0.2116  1.0
  La  La2  1  0.0433  0.0961  0.0778  1.0
  La  La3  1  0.0492  0.0891  0.5807  1.0
  La  La4  1  0.1172  0.6015  0.4477  1.0
  La  La5  1  0.1247  0.5920  0.9758  1.0
  La  La6  1  0.5428  0.0934  0.8330  1.0
  La  La7  1  0.6193  0.5941  0.7126  1.0
  Ru  Ru8  1  0.0812  0.3511  0.7772  1.0
  Ru  Ru9  1  0.8527  0.8260  0.6600  1.0
]