data_[Er6Sc6Ni8]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.7246]
_cell_length_b [10.2457]
_cell_length_c [10.2725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Er3Sc3Ni4]
_chemical_formula_sum '[Er6 Sc6 Ni8]'
_cell_volume [392.0065]
_cell_formula_units_Z [2]
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  0.0000  0.2465  0.7516  1
  Er  Er1  2  0.5000  0.0000  0.1577  1
  Sc  Sc2  4  0.5000  0.1588  0.5017  1
  Sc  Sc3  2  0.5000  0.0000  0.8360  1
  Ni  Ni4  4  0.0000  0.1304  0.9944  1
  Ni  Ni5  2  0.0000  0.0000  0.3808  1
  Ni  Ni6  2  0.0000  0.0000  0.6302  1
]