data_[Er16Zr16Re16]
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
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.2579]
_cell_length_b [10.1632]
_cell_length_c [20.1677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [ErZrRe]
_chemical_formula_sum '[Er16 Zr16 Re16]'
_cell_volume [1077.6970]
_cell_formula_units_Z [16]
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  16  0.0000  0.1580  0.0000  1
  Zr  Zr1  16  0.0000  0.0000  0.4123  1
  Re  Re2  16  0.0000  0.0000  0.1245  1
]