data_[Er6Zn6]
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 [Pmc2_1]
_cell_length_a [4.7614]
_cell_length_b [9.0917]
_cell_length_c [6.1550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [ErZn]
_chemical_formula_sum '[Er6 Zn6]'
_cell_volume [266.4414]
_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  2  0.0000  0.2882  0.9845  1
  Er  Er1  2  0.5000  0.1523  0.3660  1
  Er  Er2  2  0.5000  0.4705  0.6959  1
  Zn  Zn3  2  0.0000  0.0337  0.6492  1
  Zn  Zn4  2  0.0000  0.3627  0.4510  1
  Zn  Zn5  2  0.5000  0.1554  0.8538  1
]