data_[K4Sc4Ta2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3781]
_cell_length_b [10.9980]
_cell_length_c [7.8789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Sc2TaS6]
_chemical_formula_sum '[K4 Sc4 Ta2 S12]'
_cell_volume [530.9096]
_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
[
  K  K0  4  0.0000  0.1697  0.0000  1.0
  Sc  Sc1  4  0.0000  0.3330  0.5000  1.0
  Ta  Ta2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2268  0.1599  0.6905  1.0
  S  S4  4  0.2435  0.5000  0.6897  1.0
]