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 [R3m]
_cell_length_a [3.6844]
_cell_length_b [3.6844]
_cell_length_c [37.3364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaY]
_chemical_formula_sum '[Ca6 Y6]'
_cell_volume [438.9284]
_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  3  0.0000  0.0000  0.2196  1.0
  Ca  Ca1  3  0.0000  0.0000  0.6431  1.0
  Y  Y2  3  0.0000  0.0000  0.0614  1.0
  Y  Y3  3  0.0000  0.0000  0.4692  1.0
]