data_[Er3Sc6Cu3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.4347]
_cell_length_b [3.4347]
_cell_length_c [27.6825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ErSc2Cu]
_chemical_formula_sum '[Er3 Sc6 Cu3]'
_cell_volume [282.8155]
_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  0.5013  1
  Sc  Sc1  3  0.0000  0.0000  0.0671  1
  Sc  Sc2  3  0.0000  0.0000  0.2659  1
  Cu  Cu3  3  0.0000  0.0000  0.6657  1
]