data_[V6H3Au3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  H  2.2000  0.2500  0.0000
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0178]
_cell_length_b [3.0178]
_cell_length_c [18.5407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [V2HAu]
_chemical_formula_sum '[V6 H3 Au3]'
_cell_volume [146.2326]
_cell_formula_units_Z [3]
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
[
  V  V0  3  0.0000  0.0000  0.0463  1
  V  V1  3  0.0000  0.0000  0.2865  1
  H  H2  3  0.0000  0.0000  0.6671  1
  Au  Au3  3  0.0000  0.0000  0.5002  1
]