data_[Er6Fe6Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2485]
_cell_length_b [7.7715]
_cell_length_c [9.7392]
_cell_angle_alpha [87.8035]
_cell_angle_beta [83.9060]
_cell_angle_gamma [89.9067]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ErFeSi2]
_chemical_formula_sum '[Er6 Fe6 Si12]'
_cell_volume [394.7131]
_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  2  0.2078  0.7365  0.7306  1
  Er  Er1  2  0.2873  0.9888  0.2136  1
  Er  Er2  2  0.3328  0.5311  0.1824  1
  Fe  Fe3  2  0.4752  0.2068  0.0119  1
  Fe  Fe4  1  0.0000  0.0000  0.5000  1
  Fe  Fe5  1  0.0000  0.5000  0.5000  1
  Fe  Fe6  1  0.5000  0.0000  0.5000  1
  Fe  Fe7  1  0.5000  0.5000  0.5000  1
  Si  Si8  2  0.1236  0.3649  0.9469  1
  Si  Si9  2  0.1973  0.3867  0.6847  1
  Si  Si10  2  0.2073  0.0071  0.9300  1
  Si  Si11  2  0.2264  0.0930  0.6756  1
  Si  Si12  2  0.2612  0.7481  0.4344  1
  Si  Si13  2  0.2649  0.2560  0.4227  1
]