data_[Ba2Si2As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6736]
_cell_length_b [6.8342]
_cell_length_c [7.1626]
_cell_angle_alpha [82.3436]
_cell_angle_beta [64.9871]
_cell_angle_gamma [78.0292]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaSiAs3]
_chemical_formula_sum '[Ba2 Si2 As6]'
_cell_volume [289.2195]
_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  1  0.1380  0.1590  0.2613  1.0
  Ba  Ba1  1  0.4149  0.5534  0.6460  1.0
  Si  Si2  1  0.7031  0.4562  0.0605  1.0
  Si  Si3  1  0.7819  0.9515  0.0298  1.0
  As  As4  1  0.1112  0.0544  0.7653  1.0
  As  As5  1  0.3593  0.6813  0.1261  1.0
  As  As6  1  0.5536  0.9288  0.8456  1.0
  As  As7  1  0.6194  0.1786  0.2987  1.0
  As  As8  1  0.8796  0.6398  0.1896  1.0
  As  As9  1  0.9314  0.3893  0.7046  1.0
]