data_Nb2CoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   4.0
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   95.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CoAu
_chemical_formula_sum   'Nb2 Co1 Au1'
_cell_volume   63.63
_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
  Nb  Nb2  1  0.17  1.0  0.27  1.0
  Nb  Nb3  1  0.15  1.0  0.32  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.74  0.0  0.8  1.0

data_Nb2CoAu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.84
_cell_length_b   4.0
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   95.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Nb2CoAu
_chemical_formula_sum   'Nb2 Co1 Au1'
_cell_volume   63.63
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Nb  Nb0  1  0.15  0.0  0.32  1.0
  Nb  Nb1  1  0.17  0.0  0.27  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.74  0.0  0.8  1.0

Nb Nb Co Au
Nb Nb Co Au 0 1 o o o 0 2 o + o 2 3 - o - 