# generated using pymatgen
data_ThAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.20936707
_cell_length_b   4.46436683
_cell_length_c   6.15905891
_cell_angle_alpha   111.24905959
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThAl
_chemical_formula_sum   'Th2 Al2'
_cell_volume   107.87315503
_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  0.75000000  0.14427408  0.28854916  1.0
  Th  Th1  1  0.25000000  0.85572592  0.71145084  1.0
  Al  Al2  1  0.75000000  0.43025952  0.86051603  1.0
  Al  Al3  1  0.25000000  0.56974048  0.13948397  1.0