data_[Er12Bi2C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Bi  2.0200  1.6000  1.0350
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.5093]
_cell_length_b [3.5945]
_cell_length_c [11.7322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er6BiC3]
_chemical_formula_sum '[Er12 Bi2 C6]'
_cell_volume [434.4421]
_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  0.0822  0.7500  0.9194  1
  Er  Er1  2  0.1923  0.7500  0.1968  1
  Er  Er2  2  0.2233  0.2500  0.4837  1
  Er  Er3  2  0.3359  0.7500  0.7585  1
  Er  Er4  2  0.3856  0.2500  0.0465  1
  Er  Er5  2  0.4704  0.7500  0.3742  1
  Bi  Bi6  2  0.0473  0.2500  0.6766  1
  C  C7  2  0.1462  0.2500  0.0599  1
  C  C8  2  0.3711  0.7500  0.5581  1
  C  C9  2  0.4779  0.2500  0.8502  1
]