data_[Er4Zr2Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Zr  1.3300  1.5500  0.8600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.1657]
_cell_length_b [16.0170]
_cell_length_c [5.1567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2ZrAu6]
_chemical_formula_sum '[Er4 Zr2 Au12]'
_cell_volume [369.5825]
_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
[
  Er  Er0  4  0.0000  0.1657  0.5000  1
  Zr  Zr1  2  0.0000  0.5000  0.0000  1
  Au  Au2  8  0.1627  0.3376  0.8344  1
  Au  Au3  4  0.1616  0.0000  0.3315  1
]