data_[U8Fe20As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1285]
_cell_length_b [23.3845]
_cell_length_c [6.3202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [U2Fe5As3]
_chemical_formula_sum '[U8 Fe20 As12]'
_cell_volume [610.1768]
_cell_formula_units_Z [4]
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
[
  U  U0  4  0.0000  0.1764  0.2556  1
  U  U1  4  0.0000  0.4860  0.2326  1
  Fe  Fe2  4  0.0000  0.0547  0.0608  1
  Fe  Fe3  4  0.0000  0.1234  0.7426  1
  Fe  Fe4  4  0.0000  0.2893  0.4249  1
  Fe  Fe5  4  0.0000  0.2963  0.0339  1
  Fe  Fe6  4  0.0000  0.3962  0.9155  1
  As  As7  4  0.0000  0.0521  0.4516  1
  As  As8  4  0.0000  0.2289  0.7350  1
  As  As9  4  0.0000  0.3892  0.5123  1
]