data_SrThBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   9.29
_cell_length_c   25.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrThBr6
_chemical_formula_sum   'Sr1 Th1 Br6'
_cell_volume   998.03
_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
  Sr  Sr0  1  0.5  0.25  0.14  1.0
  Th  Th1  1  0.0  0.75  0.13  1.0
  Br  Br2  1  0.5  0.75  0.05  1.0
  Br  Br3  1  0.0  0.45  0.08  1.0
  Br  Br4  1  0.0  0.05  0.08  1.0
  Br  Br5  1  0.5  0.58  0.19  1.0
  Br  Br6  1  0.5  0.92  0.19  1.0
  Br  Br7  1  0.0  0.25  0.22  1.0

Sr Th Br Br Br Br Br Br 0 4 o o o 0 4 + o o 0 3 o o o 0 3 + o o 0 7 o o o 0 7 + o o 0 6 o - o 0 5 o o o 1 5 - o o 1 5 o o o 1 2 - o o 1 2 o o o 1 6 - o o 1 6 o o o 1 3 o o o 1 4 o + o 2 3 o o o 2 3 + o o 2 4 o + o 2 4 + + o 3 5 - o o 3 5 o o o 3 4 o o o 4 6 - - o 4 6 o - o 5 7 o o o 5 7 + o o 5 6 o o o 6 7 o + o 6 7 + + o 
data_SrThBr6
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   4.22
_cell_length_b   9.29
_cell_length_c   25.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   SrThBr6
_chemical_formula_sum   'Sr1 Th1 Br6'
_cell_volume   998.03
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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
  Sr  Sr0  1  0.5  0.0  0.14  1.0
  Th  Th1  1  0.0  0.5  0.13  1.0
  Br  Br2  2  0.0  0.2  0.08  1.0
  Br  Br3  2  0.5  0.33  0.19  1.0
  Br  Br4  1  0.0  0.0  0.22  1.0
  Br  Br5  1  0.5  0.5  0.05  1.0
