data_KThCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35
_cell_length_b   7.35
_cell_length_c   10.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   147.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KThCuS3
_chemical_formula_sum   'K2 Th2 Cu2 S6'
_cell_volume   305.89
_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  1  0.05  0.45  0.94  1.0
  K  K1  1  0.05  0.55  0.65  1.0
  Th  Th2  1  0.0  0.0  0.29  1.0
  Th  Th3  1  0.0  0.0  0.0  1.0
  Cu  Cu4  1  0.05  0.57  0.94  1.0
  Cu  Cu5  1  0.05  0.43  0.65  1.0
  S  S6  1  0.05  0.75  0.56  1.0
  S  S7  1  0.05  0.25  0.03  1.0
  S  S8  1  0.05  0.15  0.65  1.0
  S  S9  1  0.05  0.85  0.94  1.0
  S  S10  1  0.05  0.25  0.85  1.0
  S  S11  1  0.05  0.75  0.73  1.0

data_KThCuS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   7.35
_cell_length_c   10.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KThCuS3
_chemical_formula_sum   'K2 Th2 Cu2 S6'
_cell_volume   305.89
_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  1  0.45  0.5  0.65  1.0
  K  K1  1  0.55  0.6  0.94  1.0
  Th  Th2  1  0.0  0.0  0.0  1.0
  Th  Th3  1  0.0  0.0  0.29  1.0
  Cu  Cu4  1  0.43  0.47  0.94  1.0
  Cu  Cu5  1  0.57  0.62  0.65  1.0
  S  S6  1  0.15  0.2  0.94  1.0
  S  S7  1  0.25  0.3  0.56  1.0
  S  S8  1  0.25  0.3  0.73  1.0
  S  S9  1  0.75  0.79  0.03  1.0
  S  S10  1  0.75  0.79  0.85  1.0
  S  S11  1  0.85  0.89  0.65  1.0

K K Th Th Cu Cu S S S S S S