data_[Ca10Y2]
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 [14.3730]
_cell_length_b [3.8079]
_cell_length_c [9.1559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2617]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca5Y]
_chemical_formula_sum '[Ca10 Y2]'
_cell_volume [481.0677]
_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  0.0037  0.0000  0.9962  1.0
  Ca  Ca1  2  0.0573  0.0000  0.6180  1.0
  Ca  Ca2  2  0.1678  0.5000  0.3283  1.0
  Ca  Ca3  2  0.3288  0.0000  0.6771  1.0
  Ca  Ca4  2  0.3875  0.0000  0.2689  1.0
  Y  Y5  2  0.2216  0.5000  0.9449  1.0
]