data_[Ta6Cr6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.1849]
_cell_length_b [7.1849]
_cell_length_c [4.3088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [TaCr]
_chemical_formula_sum '[Ta6 Cr6]'
_cell_volume [192.6313]
_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  6  0.1560  0.8255  0.7500  1
  Cr  Cr1  6  0.1245  0.5837  0.2500  1
]