data_[K2Ca2Ta2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8218]
_cell_length_b [6.9899]
_cell_length_c [8.7795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KCaTaS4]
_chemical_formula_sum '[K2 Ca2 Ta2 S8]'
_cell_volume [400.5782]
_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  2  0.2621  0.2500  0.0625  1.0
  Ca  Ca1  2  0.2189  0.2500  0.5493  1.0
  Ta  Ta2  2  0.2345  0.7500  0.3260  1.0
  S  S3  4  0.0116  0.0036  0.2844  1.0
  S  S4  2  0.4350  0.7500  0.5810  1.0
  S  S5  2  0.4389  0.7500  0.1618  1.0
]