data_[Er15Fe4Ru4C25]
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
  Ru  2.2000  1.3000  0.6610
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [12.0040]
_cell_length_b [12.0040]
_cell_length_c [5.0759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Er15Fe4Ru4C25]
_chemical_formula_sum '[Er15 Fe4 Ru4 C25]'
_cell_volume [633.4161]
_cell_formula_units_Z [1]
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  0.0009  0.1696  0.5055  1
  Er  Er1  3  0.1167  0.7098  0.2519  1
  Er  Er2  3  0.1466  0.5109  0.7550  1
  Er  Er3  3  0.4029  0.2874  0.7427  1
  Er  Er4  3  0.5102  0.1460  0.2415  1
  Fe  Fe5  3  0.2558  0.0006  0.0097  1
  Fe  Fe6  1  0.3333  0.6667  0.2654  1
  Ru  Ru7  3  0.0002  0.8633  0.0058  1
  Ru  Ru8  1  0.6667  0.3333  0.7405  1
  C  C9  3  0.0797  0.4004  0.2371  1
  C  C10  3  0.1109  0.8058  0.8019  1
  C  C11  3  0.1247  0.6995  0.7582  1
  C  C12  3  0.1701  0.5266  0.2576  1
  C  C13  3  0.3069  0.1899  0.1868  1
  C  C14  3  0.3917  0.0741  0.7628  1
  C  C15  3  0.4228  0.2992  0.2420  1
  C  C16  3  0.5189  0.1569  0.7390  1
  C  C17  1  0.0000  0.0000  0.2517  1
]