# generated using pymatgen
data_ThAsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14012068
_cell_length_b   4.14012068
_cell_length_c   8.54400688
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThAsSe
_chemical_formula_sum   'Th2 As2 Se2'
_cell_volume   146.44939788
_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  0.75000000  0.73682672  1.0
  Th  Th1  1  0.25000000  0.25000000  0.26317328  1.0
  As  As2  1  0.75000000  0.25000000  -0.00000000  1.0
  As  As3  1  0.25000000  0.75000000  -0.00000000  1.0
  Se  Se4  1  0.75000000  0.75000000  0.36928413  1.0
  Se  Se5  1  0.25000000  0.25000000  0.63071587  1.0