data_AgB2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   2.97
_cell_angle_alpha   108.52
_cell_angle_beta   108.52
_cell_angle_gamma   99.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgB2Au
_chemical_formula_sum   'Ag1 B2 Au1'
_cell_volume   53.51
_cell_formula_units_Z   1
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
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  B  B2  1  0.75  0.74  0.3  1.0
  B  B3  1  0.75  0.26  0.3  1.0
  Au  Au1  1  0.96  0.0  0.0  1.0

data_AgB2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   99.3
_cell_angle_beta   108.52
_cell_angle_gamma   108.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgB2Au
_chemical_formula_sum   'Ag1 B2 Au1'
_cell_volume   53.51
_cell_formula_units_Z   1
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
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.3  0.75  0.26  1.0
  B  B2  1  0.3  0.75  0.74  1.0
  Au  Au3  1  0.0  0.96  0.0  1.0

Ag B B Au
Ag B B Au 0 3 - o o 0 1 - - o 0 1 - - - 0 2 - o o 1 2 o o o 1 3 o + o 1 3 o + + 2 3 o o o 