data_[Th4P2Au1S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  P  2.1900  1.0000  0.5500
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2092]
_cell_length_b [4.1128]
_cell_length_c [7.3060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Th4P2AuS]
_chemical_formula_sum '[Th4 P2 Au1 S1]'
_cell_volume [204.7094]
_cell_formula_units_Z [1]
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  2  0.2407  0.5000  0.2377  1
  Th  Th1  2  0.2470  0.0000  0.7609  1
  P  P2  1  0.0000  0.0000  0.0000  1
  P  P3  1  0.5000  0.5000  0.0000  1
  Au  Au4  1  0.5000  0.0000  0.5000  1
  S  S5  1  0.0000  0.5000  0.5000  1
]