data_[H2Au2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.3371]
_cell_length_b [7.1604]
_cell_length_c [5.4673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [HAuSe]
_chemical_formula_sum '[H2 Au2 Se2]'
_cell_volume [156.2197]
_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
[
  H  H0  1  0.0386  0.5000  0.1188  1
  H  H1  1  0.4711  0.0000  0.9538  1
  Au  Au2  2  0.9602  0.2498  0.5417  1
  Se  Se3  1  0.1003  0.0000  0.8730  1
  Se  Se4  1  0.7574  0.5000  0.2113  1
]