data_[Er2Si2Ni6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.7838]
_cell_length_b [3.7838]
_cell_length_c [10.0818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [ErSiNi3]
_chemical_formula_sum '[Er2 Si2 Ni6]'
_cell_volume [144.3413]
_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  2  0.0000  0.0000  0.0115  1.0
  Si  Si1  2  0.0000  0.0000  0.3796  1.0
  Ni  Ni2  4  0.0000  0.5000  0.2536  1.0
  Ni  Ni3  2  0.0000  0.0000  0.6018  1.0
]