data_[Ca4Er4Au4Se4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9087]
_cell_length_b [13.3131]
_cell_length_c [10.5404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaErAuSeS2]
_chemical_formula_sum '[Ca4 Er4 Au4 Se4 S8]'
_cell_volume [548.4941]
_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  4  0.0000  0.2257  0.7500  1
  Er  Er1  4  0.0000  0.0000  0.0000  1
  Au  Au2  4  0.0000  0.4700  0.2500  1
  Se  Se3  4  0.0000  0.1068  0.2500  1
  S  S4  8  0.0000  0.3616  0.0603  1
]