data_[Ba6As2S2]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.5338]
_cell_length_b [4.5139]
_cell_length_c [9.6592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba3AsS]
_chemical_formula_sum '[Ba6 As2 S2]'
_cell_volume [403.3290]
_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  2  0.0778  0.2500  0.8341  1
  Ba  Ba1  2  0.2660  0.2500  0.5116  1
  Ba  Ba2  2  0.4049  0.7500  0.1431  1
  As  As3  2  0.3222  0.7500  0.7769  1
  S  S4  2  0.1678  0.2500  0.1714  1
]