data_[Er24Re40C96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Re  1.9000  1.3500  0.7125
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [13.0142]
_cell_length_b [13.0142]
_cell_length_c [13.0142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Er3Re5C12]
_chemical_formula_sum '[Er24 Re40 C96]'
_cell_volume [2204.2053]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.1250  1
  Re  Re1  24  0.0000  0.2500  0.3750  1
  Re  Re2  16  0.0000  0.0000  0.0000  1
  C  C3  96  0.0344  0.0503  0.6470  1
]