data_Ba2ThCu2Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   9.86
_cell_angle_alpha   114.62
_cell_angle_beta   114.62
_cell_angle_gamma   33.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ThCu2Se5
_chemical_formula_sum   'Ba2 Th1 Cu2 Se5'
_cell_volume   272.78
_cell_formula_units_Z   1
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  0.8  0.0  0.72  1.0
  Ba  Ba1  1  0.19  0.0  0.16  1.0
  Th  Th2  1  1.0  0.0  0.44  1.0
  Cu  Cu3  1  0.36  0.0  0.02  1.0
  Cu  Cu4  1  0.63  0.0  0.85  1.0
  Se  Se5  1  0.78  0.0  0.23  1.0
  Se  Se6  1  0.21  0.0  0.65  1.0
  Se  Se7  1  0.19  0.0  0.01  1.0
  Se  Se8  1  0.8  0.0  0.87  1.0
  Se  Se9  1  0.0  0.0  0.0  1.0

data_Ba2ThCu2Se5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   7.46
_cell_length_c   9.57
_cell_angle_alpha   69.49
_cell_angle_beta   77.01
_cell_angle_gamma   73.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ThCu2Se5
_chemical_formula_sum   'Ba2 Th1 Cu2 Se5'
_cell_volume   272.78
_cell_formula_units_Z   1
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  0.0  0.03  0.16  1.0
  Ba  Ba1  1  0.0  0.09  0.72  1.0
  Th  Th2  1  0.0  0.56  0.44  1.0
  Cu  Cu3  1  0.0  0.34  0.02  1.0
  Cu  Cu4  1  0.0  0.78  0.85  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0
  Se  Se6  1  0.0  0.18  0.01  1.0
  Se  Se7  1  0.0  0.55  0.23  1.0
  Se  Se8  1  0.0  0.57  0.65  1.0
  Se  Se9  1  0.0  0.94  0.87  1.0

Ba Ba Th Cu Cu Se Se Se Se Se
Ba Ba Th Cu Cu Se Se Se Se Se 0 8 o o o 1 9 o o o 1 7 o o o 2 5 o o o 2 6 + o o 3 7 o o o 4 8 o o o 7 9 o o o 8 9 + o + 