data_ZrTiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   139.76
_cell_angle_beta   139.76
_cell_angle_gamma   58.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiSb
_chemical_formula_sum   'Zr1 Ti1 Sb1'
_cell_volume   61.82
_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  Zr2  1  0.0  0.0  0.1  1.0
  Ti  Ti1  1  0.0  0.0  0.13  1.0
  Sb  Sb0  1  0.0  0.0  0.05  1.0

data_ZrTiSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   119.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTiSb
_chemical_formula_sum   'Zr2 Ti2 Sb2'
_cell_volume   123.64
_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  0.1  0.0  0.1  1.0
  Ti  Ti1  2  0.13  0.0  0.13  1.0
  Sb  Sb2  2  0.05  0.0  0.05  1.0

Zr Ti Sb