data_[Er6In18Ni12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  In  1.7800  1.5500  0.9400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.1808]
_cell_length_b [4.3828]
_cell_length_c [10.3114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErIn3Ni2]
_chemical_formula_sum '[Er6 In18 Ni12]'
_cell_volume [718.2655]
_cell_formula_units_Z [6]
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  0.1701  0.0000  0.6769  1
  Er  Er1  2  0.0000  0.0000  0.0000  1
  In  In2  4  0.0194  0.0000  0.3206  1
  In  In3  4  0.1281  0.5000  0.1650  1
  In  In4  4  0.1788  0.5000  0.9327  1
  In  In5  4  0.2085  0.0000  0.3902  1
  In  In6  2  0.0000  0.5000  0.5000  1
  Ni  Ni7  4  0.0198  0.5000  0.8425  1
  Ni  Ni8  4  0.1234  0.5000  0.4324  1
  Ni  Ni9  4  0.2010  0.0000  0.1298  1
]