data_[Ca12Y4]
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 [Pnma]
_cell_length_a [6.5561]
_cell_length_b [12.4647]
_cell_length_c [7.6820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3Y]
_chemical_formula_sum '[Ca12 Y4]'
_cell_volume [627.7694]
_cell_formula_units_Z [4]
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  8  0.2473  0.5031  0.6236  1.0
  Ca  Ca1  4  0.0843  0.2500  0.8799  1.0
  Y  Y2  4  0.0843  0.2500  0.3623  1.0
]