data_[Ti20P8H4C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.2922]
_cell_length_b [13.8867]
_cell_length_c [9.8481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ti5P2HC]
_chemical_formula_sum '[Ti20 P8 H4 C4]'
_cell_volume [450.2300]
_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
[
  Ti  Ti0  4  0.0000  0.0298  0.0237  1.0
  Ti  Ti1  4  0.0000  0.3088  0.6640  1.0
  Ti  Ti2  4  0.0000  0.3089  0.3725  1.0
  Ti  Ti3  4  0.0000  0.3372  0.0155  1.0
  Ti  Ti4  4  0.0000  0.4994  0.2657  1.0
  P  P5  4  0.0000  0.1212  0.3365  1.0
  P  P6  4  0.0000  0.1232  0.6937  1.0
  H  H7  4  0.0000  0.4412  0.4331  1.0
  C  C8  4  0.0000  0.1844  0.0191  1.0
]