data_[Ba12As4Se2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.4072]
_cell_length_b [4.7402]
_cell_length_c [9.3532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6As2SeCl3]
_chemical_formula_sum '[Ba12 As4 Se2 Cl6]'
_cell_volume [884.1337]
_cell_formula_units_Z [2]
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  0.0053  0.0000  0.2458  1.0
  Ba  Ba1  4  0.1654  0.5000  0.0959  1.0
  Ba  Ba2  4  0.1714  0.5000  0.5720  1.0
  As  As3  4  0.1649  0.0000  0.3296  1.0
  Se  Se4  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl5  4  0.1654  0.0000  0.8340  1.0
  Cl  Cl6  2  0.0000  0.5000  0.5000  1.0
]