data_CaNbSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   5.49
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   106.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbSb2
_chemical_formula_sum   'Ca1 Nb1 Sb2'
_cell_volume   100.2
_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
  Ca  Ca0  1  0.65  0.0  0.48  1.0
  Nb  Nb1  1  0.09  0.74  0.59  1.0
  Sb  Sb2  1  0.96  0.0  0.02  1.0
  Sb  Sb3  1  0.29  0.74  0.67  1.0

data_CaNbSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.49
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   106.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbSb2
_chemical_formula_sum   'Ca1 Nb1 Sb2'
_cell_volume   100.2
_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
  Ca  Ca0  1  0.65  0.0  0.48  1.0
  Nb  Nb1  1  0.09  0.74  0.59  1.0
  Sb  Sb2  1  0.29  0.74  0.67  1.0
  Sb  Sb3  1  0.96  0.0  0.02  1.0

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