data_[Cr6In6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.7851]
_cell_length_b [4.7851]
_cell_length_c [11.6358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CrIn]
_chemical_formula_sum '[Cr6 In6]'
_cell_volume [230.7326]
_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
[
  Cr  Cr0  2  0.0000  0.0000  0.1297  1
  Cr  Cr1  2  0.3333  0.6667  0.2074  1
  Cr  Cr2  2  0.3333  0.6667  0.4356  1
  In  In3  2  0.0000  0.0000  0.3754  1
  In  In4  2  0.3333  0.6667  0.6974  1
  In  In5  2  0.3333  0.6667  0.9513  1
]