data_[Er3Zr6Sc3]
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
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.3051]
_cell_length_b [3.3051]
_cell_length_c [31.9435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ErZr2Sc]
_chemical_formula_sum '[Er3 Zr6 Sc3]'
_cell_volume [302.1933]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4998  1.0
  Zr  Zr1  3  0.0000  0.0000  0.0816  1.0
  Zr  Zr2  3  0.0000  0.0000  0.2519  1.0
  Sc  Sc3  3  0.0000  0.0000  0.6666  1.0
]