data_[Cr2Au6Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.7400]
_cell_length_b [7.6603]
_cell_length_c [19.0423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Cr(AuSe)3]
_chemical_formula_sum '[Cr2 Au6 Se6]'
_cell_volume [1420.7649]
_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
[
  Cr  Cr0  2  0.0000  0.3883  0.0000  1
  Au  Au1  4  0.2273  0.7640  0.9498  1
  Au  Au2  2  0.0000  0.0312  0.0000  1
  Se  Se3  4  0.0484  0.2346  0.1061  1
  Se  Se4  2  0.0000  0.6948  0.0000  1
]