data_[Er4Th8Ti4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6257]
_cell_length_b [7.6257]
_cell_length_c [7.6257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ErTh2Ti]
_chemical_formula_sum '[Er4 Th8 Ti4]'
_cell_volume [443.4406]
_cell_formula_units_Z [4]
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
[
  Er  Er0  4  0.0000  0.0000  0.0000  1
  Th  Th1  8  0.2500  0.2500  0.2500  1
  Ti  Ti2  4  0.0000  0.0000  0.5000  1
]