data_[Ca2Yb2Au2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Yb  1.1000  1.7500  1.0840
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4857]
_cell_length_b [3.7473]
_cell_length_c [10.3026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9052]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaYbAuS3]
_chemical_formula_sum '[Ca2 Yb2 Au2 S6]'
_cell_volume [281.6991]
_cell_formula_units_Z [2]
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  0.2687  0.2500  0.7881  1
  Yb  Yb1  2  0.3157  0.7500  0.3691  1
  Au  Au2  2  0.1941  0.2500  0.1058  1
  S  S3  2  0.0330  0.2500  0.2791  1
  S  S4  2  0.3503  0.7500  0.0296  1
  S  S5  2  0.4158  0.7500  0.6405  1
]