data_NbGaSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   40.05
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGaSb2
_chemical_formula_sum   'Nb1 Ga1 Sb2'
_cell_volume   86.12
_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
  Nb  Nb1  1  0.1  0.0  0.19  1.0
  Ga  Ga0  1  0.0  0.0  0.96  1.0
  Sb  Sb2  1  0.1  0.0  0.12  1.0
  Sb  Sb3  1  0.0  0.0  0.64  1.0

data_NbGaSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   4.2
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   110.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGaSb2
_chemical_formula_sum   'Nb1 Ga1 Sb2'
_cell_volume   86.12
_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
  Nb  Nb0  1  0.81  0.1  0.81  1.0
  Ga  Ga1  1  0.04  0.0  0.04  1.0
  Sb  Sb2  1  0.36  0.0  0.36  1.0
  Sb  Sb3  1  0.88  0.1  0.88  1.0

Nb Ga Sb Sb
Nb Ga Sb Sb 0 2 o o o 1 2 o o + 1 3 o o o 