data_[Sc6Cr6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.7514]
_cell_length_b [9.7514]
_cell_length_c [2.9718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [ScCr]
_chemical_formula_sum '[Sc6 Cr6]'
_cell_volume [244.7240]
_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
[
  Sc  Sc0  6  0.0941  0.3219  0.7500  1
  Cr  Cr1  6  0.0904  0.5807  0.7500  1
]