# generated using pymatgen
data_Th6NiBr15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.06677170
_cell_length_b   10.06677170
_cell_length_c   10.06677170
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th6NiBr15
_chemical_formula_sum   'Th6 Ni1 Br15'
_cell_volume   785.32381505
_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
  Th  Th0  1  0.00000000  0.24061114  0.24061114  1.0
  Th  Th1  1  -0.00000000  0.75938886  0.75938886  1.0
  Th  Th2  1  0.24061114  0.00000000  0.24061114  1.0
  Th  Th3  1  0.75938886  0.00000000  0.75938886  1.0
  Th  Th4  1  0.24061114  0.24061114  -0.00000000  1.0
  Th  Th5  1  0.75938886  0.75938886  0.00000000  1.0
  Ni  Ni6  1  0.00000000  0.00000000  -0.00000000  1.0
  Br  Br7  1  0.50463111  0.25231555  0.25231555  1.0
  Br  Br8  1  0.49536889  0.74768445  0.74768445  1.0
  Br  Br9  1  -0.00000000  0.25231555  0.74768445  1.0
  Br  Br10  1  0.00000000  0.74768445  0.25231555  1.0
  Br  Br11  1  0.25231555  0.50463111  0.25231555  1.0
  Br  Br12  1  0.74768445  -0.00000000  0.25231555  1.0
  Br  Br13  1  0.74768445  0.49536889  0.74768445  1.0
  Br  Br14  1  0.25231555  -0.00000000  0.74768445  1.0
  Br  Br15  1  0.25231555  0.25231555  0.50463111  1.0
  Br  Br16  1  0.74768445  0.74768445  0.49536889  1.0
  Br  Br17  1  0.74768445  0.25231555  0.00000000  1.0
  Br  Br18  1  0.25231555  0.74768445  -0.00000000  1.0
  Br  Br19  1  0.00000000  0.50000000  0.50000000  1.0
  Br  Br20  1  0.50000000  0.00000000  0.50000000  1.0
  Br  Br21  1  0.50000000  0.50000000  -0.00000000  1.0