data_[K4Tb4Fe4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tb  1.1000  1.7500  0.9815
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6843]
_cell_length_b [4.0342]
_cell_length_c [8.4319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KTbFeS3]
_chemical_formula_sum '[K4 Tb4 Fe4 S12]'
_cell_volume [551.9881]
_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  4  0.1450  0.0000  0.0698  1
  Tb  Tb1  4  0.1673  0.0000  0.5834  1
  Fe  Fe2  4  0.0072  0.5000  0.7291  1
  S  S3  4  0.1558  0.5000  0.7909  1
  S  S4  4  0.1620  0.5000  0.3597  1
  S  S5  2  0.0000  0.0000  0.5000  1
  S  S6  2  0.0000  0.5000  0.0000  1
]