data_[Ba4Zr2Sc2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0605]
_cell_length_b [7.1695]
_cell_length_c [12.2931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2ZrScS6]
_chemical_formula_sum '[Ba4 Zr2 Sc2 S12]'
_cell_volume [509.5833]
_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  4  0.2396  0.5407  0.7497  1
  Zr  Zr1  2  0.5000  0.0000  0.0000  1
  Sc  Sc2  2  0.0000  0.0000  0.5000  1
  S  S3  4  0.1893  0.7168  0.4734  1
  S  S4  4  0.2577  0.2170  0.4737  1
  S  S5  4  0.2999  0.5041  0.2499  1
]