data_[Er30C40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [7.9973]
_cell_length_b [7.9973]
_cell_length_c [15.8424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Er3C4]
_chemical_formula_sum '[Er30 C40]'
_cell_volume [1013.2256]
_cell_formula_units_Z [10]
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  16  0.1005  0.2884  0.1463  1
  Er  Er1  8  0.0958  0.7025  0.5000  1
  Er  Er2  4  0.0000  0.0000  0.3127  1
  Er  Er3  2  0.0000  0.0000  0.0000  1
  C  C4  16  0.0979  0.6934  0.3280  1
  C  C5  8  0.1061  0.3038  0.0000  1
  C  C6  8  0.1500  0.6500  0.2500  1
  C  C7  4  0.0000  0.0000  0.1572  1
  C  C8  4  0.0000  0.0000  0.4587  1
]