data_NbCoSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   127.43
_cell_angle_beta   116.03
_cell_angle_gamma   87.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCoSb2
_chemical_formula_sum   'Nb1 Co1 Sb2'
_cell_volume   74.38
_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  Nb1  1  0.0  0.0  0.46  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.53  0.92  1.0
  Sb  Sb3  1  0.12  0.0  0.54  1.0

data_NbCoSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   63.97
_cell_angle_beta   63.71
_cell_angle_gamma   63.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCoSb2
_chemical_formula_sum   'Nb1 Co1 Sb2'
_cell_volume   74.38
_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  Nb0  1  0.46  -0.0  0.54  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.42  0.12  0.46  1.0
  Sb  Sb3  1  0.92  0.0  0.62  1.0

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