# generated using pymatgen
data_ThFeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11663884
_cell_length_b   4.11663948
_cell_length_c   11.52734103
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001217
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThFeBr
_chemical_formula_sum   'Th2 Fe2 Br2'
_cell_volume   169.17855932
_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  0.83801727  1.0
  Th  Th1  1  0.00000000  0.00000000  0.16198273  1.0
  Fe  Fe2  1  0.33333300  0.66666700  0.98508428  1.0
  Fe  Fe3  1  0.66666700  0.33333300  0.01491572  1.0
  Br  Br4  1  0.66666700  0.33333300  0.66031488  1.0
  Br  Br5  1  0.33333300  0.66666700  0.33968512  1.0