data_[Gd1Sc1Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Sc  1.3600  1.6000  0.8850
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.9729]
_cell_length_b [6.1157]
_cell_length_c [5.0936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [GdScAu6]
_chemical_formula_sum '[Gd1 Sc1 Au6]'
_cell_volume [154.9082]
_cell_formula_units_Z [1]
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
[
  Gd  Gd0  1  0.5000  0.0000  0.1607  1
  Sc  Sc1  1  0.0000  0.5000  0.8480  1
  Au  Au2  2  0.0000  0.2567  0.3390  1
  Au  Au3  2  0.5000  0.2638  0.6642  1
  Au  Au4  1  0.0000  0.0000  0.8278  1
  Au  Au5  1  0.5000  0.5000  0.1571  1
]