data_CaThBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23
_cell_length_b   4.18
_cell_length_c   13.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaThBr6
_chemical_formula_sum   'Ca2 Th2 Br12'
_cell_volume   502.66
_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
  Ca  Ca12  1  0.92  0.0  0.47  1.0
  Ca  Ca13  1  0.31  0.0  0.54  1.0
  Th  Th14  1  0.31  0.09  0.21  1.0
  Th  Th15  1  0.92  0.09  0.8  1.0
  Br  Br0  1  0.31  0.0  0.16  1.0
  Br  Br1  1  0.11  0.09  1.0  1.0
  Br  Br2  1  0.73  0.09  1.0  1.0
  Br  Br3  1  0.67  0.0  0.62  1.0
  Br  Br4  1  0.94  0.0  0.62  1.0
  Br  Br5  1  0.92  0.09  0.42  1.0
  Br  Br6  1  0.31  0.09  0.59  1.0
  Br  Br7  1  0.29  0.0  0.39  1.0
  Br  Br8  1  0.56  0.0  0.39  1.0
  Br  Br9  1  0.5  0.09  0.01  1.0
  Br  Br10  1  0.12  0.09  0.01  1.0
  Br  Br11  1  0.92  0.0  0.85  1.0

data_CaThBr6
_symmetry_space_group_name_H-M   P2
_cell_length_a   9.23
_cell_length_b   4.18
_cell_length_c   13.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   CaThBr6
_chemical_formula_sum   'Ca2 Th2 Br12'
_cell_volume   502.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ca  Ca0  2  0.19  0.0  0.54  1.0
  Th  Th1  2  0.19  0.09  0.2  1.0
  Br  Br2  2  0.0  0.09  0.01  1.0
  Br  Br3  2  0.17  0.0  0.39  1.0
  Br  Br4  2  0.19  0.09  0.58  1.0
  Br  Br5  2  0.19  0.0  0.15  1.0
  Br  Br6  2  0.38  0.09  0.01  1.0
  Br  Br7  2  0.44  0.0  0.39  1.0

Ca Ca Th Th Br Br Br Br Br Br Br Br Br Br Br Br