data_[Ta6In6]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.3249]
_cell_length_b [2.9891]
_cell_length_c [7.3081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaIn]
_chemical_formula_sum '[Ta6 In6]'
_cell_volume [240.2842]
_cell_formula_units_Z [6]
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  0.0590  0.0000  0.6152  1
  Ta  Ta1  2  0.1649  0.5000  0.3231  1
  Ta  Ta2  2  0.2210  0.5000  0.9515  1
  In  In3  2  0.0033  0.0000  0.9973  1
  In  In4  2  0.3266  0.0000  0.6617  1
  In  In5  2  0.3917  0.0000  0.2844  1
]