data_BaScCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   147.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScCuS3
_chemical_formula_sum   'Ba2 Sc2 Cu2 S6'
_cell_volume   259.39
_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
  Ba  Ba0  1  0.96  0.33  0.36  1.0
  Ba  Ba1  1  0.96  0.67  0.45  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.91  1.0
  Cu  Cu4  1  0.96  0.56  0.36  1.0
  Cu  Cu5  1  0.96  0.44  0.45  1.0
  S  S6  1  0.96  0.3  0.29  1.0
  S  S7  1  0.96  0.7  0.53  1.0
  S  S8  1  0.96  0.3  0.43  1.0
  S  S9  1  0.96  0.7  0.38  1.0
  S  S10  1  0.96  0.11  0.36  1.0
  S  S11  1  0.96  0.89  0.45  1.0

data_BaScCuS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   7.03
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScCuS3
_chemical_formula_sum   'Ba2 Sc2 Cu2 S6'
_cell_volume   259.39
_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
  Ba  Ba0  1  0.33  0.28  0.45  1.0
  Ba  Ba1  1  0.67  0.63  0.36  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.91  1.0
  Cu  Cu4  1  0.44  0.4  0.36  1.0
  Cu  Cu5  1  0.56  0.51  0.45  1.0
  S  S6  1  0.11  0.07  0.45  1.0
  S  S7  1  0.3  0.26  0.38  1.0
  S  S8  1  0.3  0.26  0.53  1.0
  S  S9  1  0.7  0.65  0.29  1.0
  S  S10  1  0.7  0.65  0.43  1.0
  S  S11  1  0.89  0.84  0.36  1.0

Ba Ba Sc Sc Cu Cu S S S S S S
Ba Ba Sc Sc Cu Cu S S S S S S 0 6 o o o 0 8 o o o 0 5 o o o 0 10 o o o 1 9 o o o 1 7 o o o 1 4 o o o 1 11 o o o 2 3 o o - 4 9 o o o 4 5 o o o 5 8 o o o 6 10 o o o 7 11 o o o 8 10 o o o 9 11 o o o 