data_[Er8Zr1Sc4]
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 [P-1]
_cell_length_a [6.5674]
_cell_length_b [7.1102]
_cell_length_c [8.4221]
_cell_angle_alpha [88.9889]
_cell_angle_beta [82.4178]
_cell_angle_gamma [74.4742]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Er8ZrSc4]
_chemical_formula_sum '[Er8 Zr1 Sc4]'
_cell_volume [375.5482]
_cell_formula_units_Z [1]
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  0.1355  0.3105  0.3376  1
  Er  Er1  2  0.1802  0.8068  0.3119  1
  Er  Er2  2  0.2940  0.2708  0.7215  1
  Er  Er3  2  0.3184  0.8180  0.7117  1
  Zr  Zr4  1  0.5000  0.5000  0.5000  1
  Sc  Sc5  1  0.0000  0.0000  0.0000  1
  Sc  Sc6  1  0.0000  0.5000  0.0000  1
  Sc  Sc7  1  0.5000  0.0000  0.0000  1
  Sc  Sc8  1  0.5000  0.5000  0.0000  1
]