data_[Zr12C10]
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 [C2/m]
_cell_length_a [5.8002]
_cell_length_b [10.0291]
_cell_length_c [5.7994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr6C5]
_chemical_formula_sum '[Zr12 C10]'
_cell_volume [317.8576]
_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
[
  Zr  Zr0  8  0.2411  0.3262  0.7461  1.0
  Zr  Zr1  4  0.2389  0.5000  0.2615  1.0
  C  C2  4  0.0000  0.1686  0.5000  1.0
  C  C3  4  0.0000  0.3334  0.0000  1.0
  C  C4  2  0.0000  0.5000  0.5000  1.0
]