data_[Sr2Y2Th2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Y  1.2200  1.8000  1.0400
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.6926]
_cell_length_b [3.6926]
_cell_length_c [18.7842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [SrYTh]
_chemical_formula_sum '[Sr2 Y2 Th2]'
_cell_volume [221.8157]
_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
[
  Sr  Sr0  2  0.0000  0.0000  0.1712  1
  Y  Y1  1  0.0000  0.0000  0.5000  1
  Y  Y2  1  0.3333  0.6667  0.0000  1
  Th  Th3  2  0.3333  0.6667  0.3479  1
]