data_[Er4Zr12Sc12]
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 [C2/m]
_cell_length_a [10.8473]
_cell_length_b [5.0233]
_cell_length_c [12.8070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er(ZrSc)3]
_chemical_formula_sum '[Er4 Zr12 Sc12]'
_cell_volume [691.9438]
_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
[
  Er  Er0  4  0.1466  0.5000  0.0134  1
  Zr  Zr1  4  0.0128  0.5000  0.2315  1
  Zr  Zr2  4  0.0928  0.0000  0.8435  1
  Zr  Zr3  4  0.2110  0.0000  0.1940  1
  Sc  Sc4  4  0.0735  0.0000  0.3927  1
  Sc  Sc5  4  0.1236  0.5000  0.5660  1
  Sc  Sc6  4  0.2414  0.0000  0.6415  1
]