data_[Ti4H2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.3822]
_cell_length_b [9.9627]
_cell_length_c [3.4136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ti2HSe]
_chemical_formula_sum '[Ti4 H2 Se2]'
_cell_volume [115.0236]
_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
[
  Ti  Ti0  2  0.0000  0.2483  0.0514  1
  Ti  Ti1  2  0.0000  0.5806  0.0421  1
  H  H2  2  0.0000  0.4138  0.7909  1
  Se  Se3  2  0.0000  0.8519  0.0490  1
]