data_Y2ZrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   146.08
_cell_angle_beta   133.51
_cell_angle_gamma   58.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ZrGa
_chemical_formula_sum   'Y2 Zr1 Ga1'
_cell_volume   100.98
_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
  Y  Y1  1  0.84  0.0  0.35  1.0
  Y  Y2  1  0.0  0.49  0.15  1.0
  Zr  Zr3  1  0.0  0.0  0.5  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0

data_Y2ZrGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.98
_cell_length_c   6.31
_cell_angle_alpha   113.24
_cell_angle_beta   106.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ZrGa
_chemical_formula_sum   'Y2 Zr1 Ga1'
_cell_volume   100.98
_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
  Y  Y0  1  0.5  0.65  0.5  1.0
  Y  Y1  1  0.85  0.34  0.34  1.0
  Zr  Zr2  1  0.5  0.5  0.5  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0

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