data_[Th4Bi2Au1Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Bi  2.0200  1.6000  1.0350
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6139]
_cell_length_b [4.3643]
_cell_length_c [7.8761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Th4Bi2AuSe]
_chemical_formula_sum '[Th4 Bi2 Au1 Se1]'
_cell_volume [247.6846]
_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  0.2404  0.0000  0.7227  1
  Th  Th1  2  0.2658  0.5000  0.2768  1
  Bi  Bi2  1  0.0000  0.0000  0.0000  1
  Bi  Bi3  1  0.5000  0.5000  0.0000  1
  Au  Au4  1  0.5000  0.0000  0.5000  1
  Se  Se5  1  0.0000  0.5000  0.5000  1
]