data_[Sc2Ta6Cr12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.9211]
_cell_length_b [5.9211]
_cell_length_c [10.0847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sc(TaCr2)3]
_chemical_formula_sum '[Sc2 Ta6 Cr12]'
_cell_volume [353.5621]
_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
[
  Sc  Sc0  2  0.0000  0.0000  0.0000  1
  Ta  Ta1  4  0.0000  0.5000  0.2500  1
  Ta  Ta2  2  0.0000  0.0000  0.5000  1
  Cr  Cr3  8  0.0000  0.3596  0.0000  1
  Cr  Cr4  4  0.0000  0.0000  0.2500  1
]