data_[Ba6Sn2As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.6632]
_cell_length_b [9.6632]
_cell_length_c [6.7246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3SnAs3]
_chemical_formula_sum '[Ba6 Sn2 As6]'
_cell_volume [543.8029]
_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  6  0.0764  0.7013  0.7500  1.0
  Sn  Sn1  2  0.3333  0.6667  0.2500  1.0
  As  As2  6  0.0806  0.7015  0.2500  1.0
]