data_ZrTiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiSb2
_chemical_formula_sum   'Zr1 Ti1 Sb2'
_cell_volume   89.66
_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
  Zr  Zr3  1  0.94  0.94  0.68  1.0
  Ti  Ti2  1  0.0  0.0  0.78  1.0
  Sb  Sb0  1  0.0  0.0  0.69  1.0
  Sb  Sb1  1  0.94  0.94  0.8  1.0

data_ZrTiSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTiSb2
_chemical_formula_sum   'Zr2 Ti2 Sb4'
_cell_volume   179.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.44  0.5  0.68  1.0
  Ti  Ti1  2  0.0  0.0  0.78  1.0
  Sb  Sb2  2  0.0  0.0  0.69  1.0
  Sb  Sb3  2  0.44  0.5  0.8  1.0

Zr Ti Sb Sb
Zr Ti Sb Sb 0 2 + + o 1 3 - - o 