data_[Sm8As16Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  As  2.1800  1.1500  0.6600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.7669]
_cell_length_b [5.7785]
_cell_length_c [20.6853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [SmAs2Au]
_chemical_formula_sum '[Sm8 As16 Au8]'
_cell_volume [689.3239]
_cell_formula_units_Z [8]
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
[
  Sm  Sm0  8  0.0000  0.2347  0.1173  1.0
  As  As1  8  0.0000  0.2344  0.3431  1.0
  As  As2  8  0.2242  0.0000  0.5000  1.0
  Au  Au3  8  0.2500  0.0186  0.7500  1.0
]