data_[Ca4Al8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [6.2663]
_cell_length_b [10.7586]
_cell_length_c [10.7513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Ca(AlSe2)2]
_chemical_formula_sum '[Ca4 Al8 Se16]'
_cell_volume [724.8101]
_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  4  0.0000  0.5000  0.2500  1.0
  Al  Al1  8  0.0019  0.2381  0.0000  1.0
  Se  Se2  8  0.2304  0.4205  0.5000  1.0
  Se  Se3  8  0.2500  0.2500  0.1721  1.0
]