data_[Ba8Cd8As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cd  1.6900  1.5500  1.0900
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4105]
_cell_length_b [4.6238]
_cell_length_c [12.9590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Cd2As3]
_chemical_formula_sum '[Ba8 Cd8 As12]'
_cell_volume [836.3740]
_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
[
  Ba  Ba0  4  0.1068  0.5000  0.9509  1.0
  Ba  Ba1  4  0.2315  0.5000  0.3328  1.0
  Cd  Cd2  4  0.0413  0.0000  0.3145  1.0
  Cd  Cd3  4  0.0898  0.5000  0.6523  1.0
  As  As4  4  0.0723  0.0000  0.1164  1.0
  As  As5  4  0.1159  0.5000  0.4616  1.0
  As  As6  4  0.1528  0.0000  0.8005  1.0
]