data_[Ca1Te1Au1Se1S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Te  2.1000  1.4000  1.2933
  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 [P1]
_cell_length_a [4.6960]
_cell_length_b [4.9040]
_cell_length_c [6.5251]
_cell_angle_alpha [73.4453]
_cell_angle_beta [82.4933]
_cell_angle_gamma [74.8884]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaTeAuSeS]
_chemical_formula_sum '[Ca1 Te1 Au1 Se1 S1]'
_cell_volume [138.7997]
_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
[
  Ca  Ca0  1  0.4015  0.8507  0.2516  1
  Te  Te1  1  0.7743  0.8370  0.6294  1
  Au  Au2  1  0.7913  0.3541  0.9993  1
  Se  Se3  1  0.0108  0.4334  0.2993  1
  S  S4  1  0.4903  0.1877  0.8221  1
]