data_[Y3Th3P3Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Th  1.3000  1.8000  1.0800
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0288]
_cell_length_b [4.0288]
_cell_length_c [21.4508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [YThPSe]
_chemical_formula_sum '[Y3 Th3 P3 Se3]'
_cell_volume [301.5285]
_cell_formula_units_Z [3]
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
[
  Y  Y0  3  0.0000  0.0000  0.1585  1
  Th  Th1  3  0.0000  0.0000  0.9713  1
  P  P2  3  0.0000  0.0000  0.5629  1
  Se  Se3  3  0.0000  0.0000  0.3996  1
]