data_[Zr8Ti16P12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8128]
_cell_length_b [5.6637]
_cell_length_c [12.2653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr2Ti4(PC)3]
_chemical_formula_sum '[Zr8 Ti16 P12 C12]'
_cell_volume [657.0993]
_cell_formula_units_Z [4]
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  0.0471  0.4169  0.3926  1
  Ti  Ti1  8  0.1165  0.0831  0.5990  1
  Ti  Ti2  8  0.2166  0.0833  0.9009  1
  P  P3  8  0.1790  0.4048  0.7507  1
  P  P4  4  0.0000  0.0597  0.2500  1
  C  C5  8  0.0869  0.2397  1.0000  1
  C  C6  4  0.2500  0.2500  0.5000  1
]