data_[Mo2Au4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.2077]
_cell_length_b [18.9215]
_cell_length_c [10.7080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [MoAu2Se3]
_chemical_formula_sum '[Mo2 Au4 Se6]'
_cell_volume [1122.4547]
_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
[
  Mo  Mo0  2  0.8124  0.4775  0.9619  1
  Au  Au1  2  0.2876  0.4670  0.7256  1
  Au  Au2  2  0.6904  0.4973  0.6787  1
  Se  Se3  2  0.1718  0.4167  0.0778  1
  Se  Se4  2  0.5743  0.3964  0.9775  1
  Se  Se5  2  0.8644  0.4107  0.5785  1
]