data_[Ba2Sc2Ni2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2744]
_cell_length_b [3.8536]
_cell_length_c [8.7691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaScNiS3]
_chemical_formula_sum '[Ba2 Sc2 Ni2 S6]'
_cell_volume [265.6744]
_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  0.2024  0.2500  0.2443  1.0
  Sc  Sc1  2  0.3214  0.7500  0.8458  1.0
  Ni  Ni2  2  0.0874  0.2500  0.5875  1.0
  S  S3  2  0.1181  0.2500  0.8636  1.0
  S  S4  2  0.1983  0.7500  0.5346  1.0
  S  S5  2  0.4631  0.7500  0.1594  1.0
]