data_[Ca12Al8As16]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0675]
_cell_length_b [10.1800]
_cell_length_c [6.6651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3(AlAs2)2]
_chemical_formula_sum '[Ca12 Al8 As16]'
_cell_volume [886.5126]
_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  0.1220  0.1273  0.9754  1.0
  Ca  Ca1  4  0.0000  0.4010  0.2500  1.0
  Al  Al2  8  0.2041  0.3756  0.5887  1.0
  As  As3  8  0.1106  0.1704  0.4761  1.0
  As  As4  8  0.1541  0.4112  0.9389  1.0
]