data_[Li2Th2Cu2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Th  1.3000  1.8000  1.0800
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5879]
_cell_length_b [3.9615]
_cell_length_c [8.9263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiThCuS3]
_chemical_formula_sum '[Li2 Th2 Cu2 S6]'
_cell_volume [264.8237]
_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
[
  Li  Li0  2  0.2110  0.7500  0.2939  1
  Th  Th1  2  0.3062  0.2500  0.8292  1
  Cu  Cu2  2  0.0807  0.7500  0.5826  1
  S  S3  2  0.0581  0.7500  0.8390  1
  S  S4  2  0.2345  0.2500  0.5177  1
  S  S5  2  0.4257  0.2500  0.1547  1
]