data_[Zr18Bi3C3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Bi  2.0200  1.6000  1.0350
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.8012]
_cell_length_b [8.8012]
_cell_length_c [7.7328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Zr6BiC]
_chemical_formula_sum '[Zr18 Bi3 C3]'
_cell_volume [518.7410]
_cell_formula_units_Z [3]
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
[
  Zr  Zr0  18  0.0811  0.5784  0.8194  1.0
  Bi  Bi1  3  0.0000  0.0000  0.5000  1.0
  C  C2  3  0.0000  0.0000  0.0000  1.0
]