# generated using pymatgen
data_ThCuPO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91147200
_cell_length_b   3.91147200
_cell_length_c   8.29032400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThCuPO
_chemical_formula_sum   'Th2 Cu2 P2 O2'
_cell_volume   126.83875056
_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  0.50000000  0.33251900  1.0
  Th  Th1  1  0.50000000  0.00000000  0.66748100  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.00000000  1.0
  P  P4  1  0.00000000  0.50000000  0.83015200  1.0
  P  P5  1  0.50000000  0.00000000  0.16984800  1.0
  O  O6  1  0.00000000  0.00000000  0.50000000  1.0
  O  O7  1  0.50000000  0.50000000  0.50000000  1.0