data_[Mo2Au4Se2]
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 [Cm]
_cell_length_a [8.5311]
_cell_length_b [3.1307]
_cell_length_c [5.5821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MoAu2Se]
_chemical_formula_sum '[Mo2 Au4 Se2]'
_cell_volume [147.6589]
_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  0.0007  0.5000  0.5400  1
  Au  Au1  2  0.0145  0.0000  0.0108  1
  Au  Au2  2  0.2629  0.5000  0.2563  1
  Se  Se3  2  0.2220  0.0000  0.6929  1
]