data_[Ba16Ni2As6I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ni  1.9100  1.3500  0.7400
  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 [16.7511]
_cell_length_b [9.6427]
_cell_length_c [10.1398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8NiAs3I4]
_chemical_formula_sum '[Ba16 Ni2 As6 I8]'
_cell_volume [1366.3656]
_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  0.0153  0.2445  0.3009  1.0
  Ba  Ba1  4  0.2348  0.5000  0.7056  1.0
  Ba  Ba2  4  0.2395  0.0000  0.7093  1.0
  Ni  Ni3  2  0.0000  0.0000  0.5000  1.0
  As  As4  4  0.2500  0.2500  0.5000  1.0
  As  As5  2  0.0000  0.5000  0.5000  1.0
  I  I6  4  0.2500  0.2500  0.0000  1.0
  I  I7  2  0.0000  0.0000  0.0000  1.0
  I  I8  2  0.0000  0.5000  0.0000  1.0
]