# generated using pymatgen
data_ThSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45313753
_cell_length_b   7.63900106
_cell_length_c   9.10223699
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThSe2
_chemical_formula_sum   'Th4 Se8'
_cell_volume   309.63554990
_cell_formula_units_Z   4
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  0.25000000  0.25108818  0.37988037  1.0
  Th  Th1  1  0.75000000  0.74891082  0.62011963  1.0
  Th  Th2  1  0.25000000  0.75108918  0.12011963  1.0
  Th  Th3  1  0.75000000  0.24891182  0.87988037  1.0
  Se  Se4  1  0.25000000  0.02777602  0.66309311  1.0
  Se  Se5  1  0.75000000  0.97222398  0.33690689  1.0
  Se  Se6  1  0.25000000  0.52777602  0.83690689  1.0
  Se  Se7  1  0.75000000  0.47222398  0.16309311  1.0
  Se  Se8  1  0.75000000  0.36013427  0.57077146  1.0
  Se  Se9  1  0.25000000  0.63986573  0.42922854  1.0
  Se  Se10  1  0.75000000  0.86013427  0.92922854  1.0
  Se  Se11  1  0.25000000  0.13986573  0.07077146  1.0