data_[Fe18As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.3770]
_cell_length_b [6.7414]
_cell_length_c [19.5928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe3As2]
_chemical_formula_sum '[Fe18 As12]'
_cell_volume [1502.7036]
_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
[
  Fe  Fe0  4  0.0945  0.3143  0.5381  1
  Fe  Fe1  4  0.1978  0.1996  0.4361  1
  Fe  Fe2  4  0.3867  0.1858  0.5029  1
  Fe  Fe3  2  0.0507  0.5000  0.4371  1
  Fe  Fe4  2  0.2158  0.0000  0.5437  1
  Fe  Fe5  2  0.2751  0.5000  0.4965  1
  As  As6  4  0.2717  0.2983  0.6054  1
  As  As7  2  0.0173  0.0000  0.4862  1
  As  As8  2  0.2277  0.5000  0.3720  1
  As  As9  2  0.3585  0.0000  0.3932  1
  As  As10  2  0.4542  0.0000  0.6064  1
]