data_[Y7Er4Th1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6098]
_cell_length_b [5.6098]
_cell_length_c [13.9524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Y7Er4Th]
_chemical_formula_sum '[Y7 Er4 Th1]'
_cell_volume [380.2606]
_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
[
  Y  Y0  2  0.0000  0.0000  0.2525  1
  Y  Y1  2  0.3333  0.6667  0.1248  1
  Y  Y2  2  0.3333  0.6667  0.3751  1
  Y  Y3  1  0.0000  0.0000  0.0000  1
  Er  Er4  2  0.3333  0.6667  0.6257  1
  Er  Er5  2  0.3333  0.6667  0.8724  1
  Th  Th6  1  0.0000  0.0000  0.5000  1
]