data_[Zr3C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.5552]
_cell_length_b [6.5552]
_cell_length_c [2.7577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [ZrC2]
_chemical_formula_sum '[Zr3 C6]'
_cell_volume [102.6248]
_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  2  0.3333  0.6667  0.0000  1
  Zr  Zr1  1  0.0000  0.0000  0.5000  1
  C  C2  3  0.0000  0.2898  0.0000  1
  C  C3  3  0.0000  0.4043  0.5000  1
]