data_[Ta2In2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.8112]
_cell_length_b [3.6762]
_cell_length_c [18.6856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaInSe4]
_chemical_formula_sum '[Ta2 In2 Se8]'
_cell_volume [948.7100]
_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  2  0.1201  0.7500  0.9855  1
  In  In1  2  0.3901  0.2500  0.0055  1
  Se  Se2  2  0.0528  0.2500  0.0761  1
  Se  Se3  2  0.1769  0.2500  0.9014  1
  Se  Se4  2  0.2686  0.7500  0.0681  1
  Se  Se5  2  0.4509  0.7500  0.9099  1
]