data_[Zr16C8O6]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3404]
_cell_length_b [9.3794]
_cell_length_c [6.5970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr8C4O3]
_chemical_formula_sum '[Zr16 C8 O6]'
_cell_volume [409.9951]
_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  4  0.0000  0.2430  0.0000  1
  Zr  Zr1  4  0.0000  0.2595  0.5000  1
  Zr  Zr2  4  0.2467  0.0000  0.0013  1
  Zr  Zr3  4  0.2481  0.0000  0.4842  1
  C  C4  4  0.2500  0.2500  0.0000  1
  C  C5  2  0.0000  0.0000  0.0000  1
  C  C6  2  0.0000  0.5000  0.5000  1
  O  O7  4  0.2500  0.2500  0.5000  1
  O  O8  2  0.0000  0.0000  0.5000  1
]