data_[Er4Th12Au28]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8284]
_cell_length_b [21.7339]
_cell_length_c [12.9637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ErTh3Au7]
_chemical_formula_sum '[Er4 Th12 Au28]'
_cell_volume [1078.6542]
_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  0.0158  0.7500  1
  Th  Th1  8  0.0000  0.1352  0.0556  1
  Th  Th2  4  0.0000  0.2181  0.7500  1
  Au  Au3  8  0.0000  0.2743  0.0700  1
  Au  Au4  8  0.0000  0.3969  0.1385  1
  Au  Au5  8  0.0000  0.4718  0.5921  1
  Au  Au6  4  0.0000  0.3720  0.7500  1
]