data_[Ta42Cr6]
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 [R-3m]
_cell_length_a [9.2158]
_cell_length_b [9.2158]
_cell_length_c [11.4556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ta7Cr]
_chemical_formula_sum '[Ta42 Cr6]'
_cell_volume [842.5805]
_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  18  0.0087  0.5043  0.3739  1.0
  Ta  Ta1  18  0.0092  0.5046  0.1233  1.0
  Ta  Ta2  6  0.0000  0.0000  0.1286  1.0
  Cr  Cr3  6  0.0000  0.0000  0.3753  1.0
]