data_[Ti6Sn2H1C1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sn  1.9600  1.4500  0.8300
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2259]
_cell_length_b [4.2259]
_cell_length_c [8.3627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ti6Sn2HC]
_chemical_formula_sum '[Ti6 Sn2 H1 C1]'
_cell_volume [149.3415]
_cell_formula_units_Z [1]
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  2  0.0000  0.5000  0.0000  1.0
  Ti  Ti1  2  0.0000  0.5000  0.5000  1.0
  Ti  Ti2  2  0.5000  0.5000  0.2564  1.0
  Sn  Sn3  2  0.0000  0.0000  0.2564  1.0
  H  H4  1  0.5000  0.5000  0.5000  1.0
  C  C5  1  0.5000  0.5000  0.0000  1.0
]