data_[Ba1As2S4]
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 [P1]
_cell_length_a [6.0174]
_cell_length_b [6.0507]
_cell_length_c [6.4483]
_cell_angle_alpha [97.2810]
_cell_angle_beta [101.6265]
_cell_angle_gamma [100.0380]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba(AsS2)2]
_chemical_formula_sum '[Ba1 As2 S4]'
_cell_volume [223.2294]
_cell_formula_units_Z [1]
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  0.5301  0.2699  0.8006  1.0
  As  As1  1  0.4107  0.7524  0.2378  1.0
  As  As2  1  0.9690  0.5466  0.4801  1.0
  S  S3  1  0.0571  0.5018  0.1434  1.0
  S  S4  1  0.4844  0.7774  0.9200  1.0
  S  S5  1  0.5710  0.4384  0.3319  1.0
  S  S6  1  0.9776  0.2136  0.5861  1.0
]