data_Zr2TiGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   4.72
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   96.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiGa
_chemical_formula_sum   'Zr2 Ti1 Ga1'
_cell_volume   78.79
_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  0.5  0.36  0.89  1.0
  Zr  Zr3  1  0.37  0.0  0.65  1.0
  Ti  Ti1  1  0.81  0.0  0.13  1.0
  Ga  Ga0  1  0.87  0.36  0.43  1.0

data_Zr2TiGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.72
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   96.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiGa
_chemical_formula_sum   'Zr2 Ti1 Ga1'
_cell_volume   78.79
_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  Zr0  1  0.37  0.0  0.65  1.0
  Zr  Zr1  1  0.5  0.36  0.89  1.0
  Ti  Ti2  1  0.81  0.0  0.13  1.0
  Ga  Ga3  1  0.87  0.36  0.43  1.0

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