data_[Ba12As2Se4Cl6]
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 [8.1118]
_cell_length_b [14.0494]
_cell_length_c [8.0184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6AsSe2Cl3]
_chemical_formula_sum '[Ba12 As2 Se4 Cl6]'
_cell_volume [861.3094]
_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  8  0.2434  0.1643  0.2374  1.0
  Ba  Ba1  4  0.2492  0.0000  0.7623  1.0
  As  As2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.0000  0.3334  0.0000  1.0
  Cl  Cl4  4  0.0000  0.1665  0.5000  1.0
  Cl  Cl5  2  0.0000  0.5000  0.5000  1.0
]