data_CoBAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   6.14
_cell_angle_alpha   106.59
_cell_angle_beta   106.59
_cell_angle_gamma   48.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBAu2
_chemical_formula_sum   'Co1 B1 Au2'
_cell_volume   55.12
_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
  Co  Co3  1  0.52  0.0  0.18  1.0
  B  B2  1  0.56  0.0  0.19  1.0
  Au  Au0  1  0.92  0.0  0.32  1.0
  Au  Au1  1  0.88  0.0  0.06  1.0

data_CoBAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   3.56
_cell_length_c   6.14
_cell_angle_alpha   106.59
_cell_angle_beta   90.0
_cell_angle_gamma   114.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBAu2
_chemical_formula_sum   'Co1 B1 Au2'
_cell_volume   55.12
_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
  Co  Co0  1  0.0  0.48  0.82  1.0
  B  B1  1  0.0  0.44  0.81  1.0
  Au  Au2  1  0.0  0.08  0.68  1.0
  Au  Au3  1  0.0  0.12  0.94  1.0

Co B Au Au
Co B Au Au 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 