data_[Y12Er4Zr4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Er  1.2400  1.7500  1.0300
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2033]
_cell_length_b [3.4647]
_cell_length_c [9.8526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3ErZr]
_chemical_formula_sum '[Y12 Er4 Zr4]'
_cell_volume [597.0839]
_cell_formula_units_Z [4]
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
[
  Y  Y0  4  0.0003  0.0000  0.2463  1.0
  Y  Y1  4  0.1081  0.5000  0.5429  1.0
  Y  Y2  4  0.2017  0.0000  0.8411  1.0
  Er  Er3  4  0.1057  0.5000  0.0619  1.0
  Zr  Zr4  4  0.2033  0.0000  0.3627  1.0
]