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 [P2_1/c]
_cell_length_a [9.5741]
_cell_length_b [7.0537]
_cell_length_c [12.3776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaLa3Ru]
_chemical_formula_sum '[Ca4 La12 Ru4]'
_cell_volume [690.5885]
_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  4  0.1809  0.6514  0.5607  1.0
  La  La1  4  0.0674  0.0892  0.3228  1.0
  La  La2  4  0.3144  0.1612  0.7014  1.0
  La  La3  4  0.4497  0.7453  0.4368  1.0
  Ru  Ru4  4  0.2369  0.0702  0.8800  1.0
]