data_[Ca2Y10]
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 [13.2730]
_cell_length_b [3.6771]
_cell_length_c [8.5855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaY5]
_chemical_formula_sum '[Ca2 Y10]'
_cell_volume [406.6302]
_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  0.4995  0.5000  0.9996  1.0
  Y  Y1  2  0.1168  0.5000  0.7147  1.0
  Y  Y2  2  0.1696  0.5000  0.3388  1.0
  Y  Y3  2  0.2736  0.0000  0.0597  1.0
  Y  Y4  2  0.3316  0.0000  0.6601  1.0
  Y  Y5  2  0.4424  0.5000  0.3938  1.0
]