data_Zr2TiNb
_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   131.69
_cell_angle_beta   131.69
_cell_angle_gamma   70.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiNb
_chemical_formula_sum   'Zr2 Ti1 Nb1'
_cell_volume   81.92
_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  0.17  0.0  0.17  1.0
  Zr  Zr3  1  0.0  0.17  0.17  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.0  0.0  0.33  1.0

data_Zr2TiNb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   125.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TiNb
_chemical_formula_sum   'Zr4 Ti2 Nb2'
_cell_volume   163.83
_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  4  0.41  0.41  0.99  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Nb  Nb2  2  0.0  0.0  0.33  1.0

Zr Zr Ti Nb