data_[Er6Zr6]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7488]
_cell_length_b [5.3416]
_cell_length_c [9.0015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ErZr]
_chemical_formula_sum '[Er6 Zr6]'
_cell_volume [318.9288]
_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  0.1428  0.2500  0.0610  1
  Er  Er1  2  0.1976  0.7500  0.2881  1
  Er  Er2  2  0.3584  0.7500  0.9261  1
  Zr  Zr3  2  0.0307  0.7500  0.6046  1
  Zr  Zr4  2  0.2994  0.2500  0.6999  1
  Zr  Zr5  2  0.4791  0.2500  0.3966  1
]