data_[Ca2La4Y12]
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
  Y  1.2200  1.8000  1.0400
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3247]
_cell_length_b [9.1091]
_cell_length_c [9.6773]
_cell_angle_alpha [76.5894]
_cell_angle_beta [79.1333]
_cell_angle_gamma [89.9537]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca(LaY3)2]
_chemical_formula_sum '[Ca2 La4 Y12]'
_cell_volume [616.1894]
_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  2  0.2880  0.1646  0.8569  1
  La  La1  2  0.0793  0.5075  0.6638  1
  La  La2  2  0.1219  0.1651  0.5170  1
  Y  Y3  2  0.0494  0.8291  0.8157  1
  Y  Y4  2  0.2172  0.8299  0.1478  1
  Y  Y5  2  0.2514  0.5080  0.0025  1
  Y  Y6  2  0.3779  0.8352  0.4833  1
  Y  Y7  2  0.4147  0.4970  0.3342  1
  Y  Y8  2  0.4578  0.1715  0.1859  1
]