data_NbCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   4.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCo3
_chemical_formula_sum   'Nb2 Co6'
_cell_volume   95.98
_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
  Nb  Nb6  1  0.58  0.49  0.11  1.0
  Nb  Nb7  1  0.0  0.98  0.04  1.0
  Co  Co0  1  0.0  0.41  0.11  1.0
  Co  Co1  1  0.64  0.77  0.11  1.0
  Co  Co2  1  0.36  0.77  0.11  1.0
  Co  Co3  1  0.22  0.71  0.04  1.0
  Co  Co4  1  0.95  0.71  0.04  1.0
  Co  Co5  1  0.58  0.07  0.04  1.0

data_NbCo3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.15
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbCo3
_chemical_formula_sum   'Nb2 Co6'
_cell_volume   95.98
_cell_formula_units_Z   2
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  2  0.04  0.29  0.25  1.0
  Co  Co1  2  0.04  0.07  0.53  1.0
  Co  Co2  2  0.04  0.35  0.53  1.0
  Co  Co3  2  0.04  0.71  0.17  1.0

Nb Nb Co Co Co Co Co Co
Nb Nb Co Co Co Co Co Co 0 3 o o o 1 6 - o o 2 6 - o o 2 5 o o o 3 4 o o o 3 7 o + o 4 5 o o o 4 7 o + o 5 6 - o o 