data_[Ca6Y6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.9617]
_cell_length_b [3.6990]
_cell_length_c [8.7491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaY]
_chemical_formula_sum '[Ca6 Y6]'
_cell_volume [437.1075]
_cell_formula_units_Z [6]
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  0.0031  0.0000  0.9998  1
  Ca  Ca1  2  0.3315  0.0000  0.6669  1
  Ca  Ca2  2  0.3876  0.0000  0.2787  1
  Y  Y3  2  0.0661  0.0000  0.6092  1
  Y  Y4  2  0.1651  0.5000  0.3384  1
  Y  Y5  2  0.2133  0.5000  0.9403  1
]