data_[Ca4Tm4Au4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.0712]
_cell_length_b [3.8846]
_cell_length_c [10.3189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaTmAuS3]
_chemical_formula_sum '[Ca4 Tm4 Au4 S12]'
_cell_volume [523.9559]
_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  0.2301  0.7500  0.5594  1
  Tm  Tm1  4  0.0073  0.7500  0.8271  1
  Au  Au2  4  0.0252  0.7500  0.4030  1
  S  S3  4  0.1078  0.7500  0.0567  1
  S  S4  4  0.1352  0.2500  0.7361  1
  S  S5  4  0.1440  0.2500  0.3636  1
]