data_[Ba8As4I10]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.0328]
_cell_length_b [5.2671]
_cell_length_c [11.1598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba4As2I5]
_chemical_formula_sum '[Ba8 As4 I10]'
_cell_volume [1173.6284]
_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  0.0096  0.0000  0.7771  1
  Ba  Ba1  4  0.1552  0.5000  0.5859  1
  As  As2  4  0.0002  0.5000  0.6059  1
  I  I3  4  0.1668  0.0000  0.3732  1
  I  I4  4  0.1774  0.0000  0.8028  1
  I  I5  2  0.0000  0.5000  0.0000  1
]