data_[Ca20Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [11.2731]
_cell_length_b [11.2731]
_cell_length_c [7.3451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ca5Se3]
_chemical_formula_sum '[Ca20 Se12]'
_cell_volume [933.4410]
_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  16  0.0727  0.2869  0.2424  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  Ca  Ca2  2  0.0000  0.0000  0.5000  1
  Se  Se3  8  0.1795  0.1795  0.8931  1
  Se  Se4  4  0.0000  0.5000  0.0000  1
]