data_[Ta4Ti2In4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0906]
_cell_length_b [10.5305]
_cell_length_c [8.9024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2Ti(InSe3)2]
_chemical_formula_sum '[Ta4 Ti2 In4 Se12]'
_cell_volume [558.3608]
_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
[
  Ta  Ta0  4  0.0000  0.1594  0.5000  1.0
  Ti  Ti1  2  0.0000  0.5000  0.5000  1.0
  In  In2  4  0.0000  0.2083  0.0000  1.0
  Se  Se3  8  0.1075  0.3344  0.3149  1.0
  Se  Se4  4  0.1150  0.0000  0.3065  1.0
]