# generated using pymatgen
data_ThNiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06716388
_cell_length_b   4.06716368
_cell_length_c   11.32373700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999355
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThNiBr
_chemical_formula_sum   'Th2 Ni2 Br2'
_cell_volume   162.21976094
_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
  Th  Th0  1  0.00000000  0.00000000  0.15871789  1.0
  Th  Th1  1  0.00000000  0.00000000  0.84128311  1.0
  Ni  Ni2  1  0.66666600  0.33333300  0.00480215  1.0
  Ni  Ni3  1  0.33333300  0.66666500  0.99519785  1.0
  Br  Br4  1  0.33333300  0.66666500  0.34457253  1.0
  Br  Br5  1  0.66666600  0.33333300  0.65542847  1.0