data_[Ba6As12]
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
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.6642]
_cell_length_b [12.7156]
_cell_length_c [8.1871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [BaAs2]
_chemical_formula_sum '[Ba6 As12]'
_cell_volume [547.1903]
_cell_formula_units_Z [6]
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  2  0.1045  0.4239  0.2504  1
  Ba  Ba1  2  0.5529  0.0811  0.0444  1
  Ba  Ba2  2  0.8272  0.2262  0.6808  1
  As  As3  2  0.0049  0.0123  0.0106  1
  As  As4  2  0.2122  0.1542  0.5373  1
  As  As5  2  0.2584  0.1586  0.2468  1
  As  As6  2  0.3838  0.3427  0.9986  1
  As  As7  2  0.5297  0.3899  0.7869  1
  As  As8  2  0.6726  0.4230  0.3436  1
]