data_[Cr6As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [17.5290]
_cell_length_b [7.7817]
_cell_length_c [17.5290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CrAs2]
_chemical_formula_sum '[Cr6 As12]'
_cell_volume [2070.7213]
_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  1  0.4229  0.5000  0.5159  1
  Cr  Cr1  1  0.4290  0.0000  0.4342  1
  Cr  Cr2  1  0.4982  0.0000  0.5852  1
  Cr  Cr3  1  0.5029  0.5000  0.4153  1
  Cr  Cr4  1  0.5628  0.5000  0.5582  1
  Cr  Cr5  1  0.5777  0.0000  0.4852  1
  As  As6  2  0.3662  0.2057  0.5147  1
  As  As7  2  0.3662  0.3077  0.3760  1
  As  As8  2  0.4932  0.2057  0.3550  1
  As  As9  2  0.5083  0.3044  0.6482  1
  As  As10  2  0.6323  0.2062  0.6226  1
  As  As11  2  0.6370  0.3045  0.4864  1
]