data_[Ba4In2Tc2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Tc  1.9000  1.3500  0.7417
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.8981]
_cell_length_b [6.8981]
_cell_length_c [11.7833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba2InTcSe6]
_chemical_formula_sum '[Ba4 In2 Tc2 Se12]'
_cell_volume [560.6889]
_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
[
  Ba  Ba0  4  0.0000  0.5000  0.2500  1
  In  In1  2  0.0000  0.0000  0.0000  1
  Tc  Tc2  2  0.0000  0.0000  0.5000  1
  Se  Se3  8  0.1345  0.6600  0.5000  1
  Se  Se4  4  0.0000  0.0000  0.2711  1
]