data_[Er12Zn42]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3369]
_cell_length_b [5.3369]
_cell_length_c [38.6028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Er2Zn7]
_chemical_formula_sum '[Er12 Zn42]'
_cell_volume [952.2076]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.0515  1.0
  Er  Er1  6  0.0000  0.0000  0.1489  1.0
  Zn  Zn2  18  0.0054  0.5027  0.8896  1.0
  Zn  Zn3  9  0.0000  0.5000  0.0000  1.0
  Zn  Zn4  6  0.0000  0.0000  0.2786  1.0
  Zn  Zn5  6  0.0000  0.0000  0.3891  1.0
  Zn  Zn6  3  -0.0000  -0.0000  0.5000  1.0
]