data_[K12Ta8Cu12Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ta  1.5000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.5631]
_cell_length_b [5.7497]
_cell_length_c [14.9857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Ta2Cu3Se8]
_chemical_formula_sum '[K12 Ta8 Cu12 Se32]'
_cell_volume [1814.9256]
_cell_formula_units_Z [4]
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  8  0.1917  0.4602  0.5947  1
  K  K1  4  0.0000  0.0000  0.0000  1
  Ta  Ta2  8  0.1248  0.2814  0.2788  1
  Cu  Cu3  8  0.1228  0.2192  0.7796  1
  Cu  Cu4  4  0.0000  0.2737  0.2500  1
  Se  Se5  8  0.0355  0.4789  0.6551  1
  Se  Se6  8  0.0920  0.0412  0.3775  1
  Se  Se7  8  0.1571  0.0312  0.1835  1
  Se  Se8  8  0.2126  0.4716  0.8934  1
]