data_[Ca4Sb4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.9038]
_cell_length_b [4.4473]
_cell_length_c [4.4618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaSbAu]
_chemical_formula_sum '[Ca4 Sb4 Au4]'
_cell_volume [326.2085]
_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
[
  Ca  Ca0  2  0.0847  0.5000  0.6070  1.0
  Ca  Ca1  2  0.3321  0.5000  0.3289  1.0
  Sb  Sb2  2  0.2499  0.0000  0.7477  1.0
  Sb  Sb3  2  0.4981  0.5000  0.0372  1.0
  Au  Au4  2  0.1601  0.0000  0.1698  1.0
  Au  Au5  2  0.4126  0.0000  0.8511  1.0
]