data_[Ca4Sm4Au4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0921]
_cell_length_b [13.6384]
_cell_length_c [10.8637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaSmAuSe3]
_chemical_formula_sum '[Ca4 Sm4 Au4 Se12]'
_cell_volume [606.2912]
_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  0.2353  0.7500  1.0
  Sm  Sm1  4  0.0000  0.0000  0.0000  1.0
  Au  Au2  4  0.0000  0.4730  0.2500  1.0
  Se  Se3  8  0.0000  0.3515  0.0641  1.0
  Se  Se4  4  0.0000  0.1010  0.2500  1.0
]