data_[Ti4Tc4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tc  1.9000  1.3500  0.7417
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [11.1131]
_cell_length_b [3.2091]
_cell_length_c [5.4972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TiTcSe]
_chemical_formula_sum '[Ti4 Tc4 Se4]'
_cell_volume [196.0448]
_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  2  0.0000  0.0000  0.4195  1
  Ti  Ti1  2  0.5000  0.0000  0.7241  1
  Tc  Tc2  4  0.1834  0.0000  0.7124  1
  Se  Se3  4  0.3410  0.0000  0.3825  1
]