data_YGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YGa
_chemical_formula_sum   'Y4 Ga4'
_cell_volume   201.37
_cell_formula_units_Z   4
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  Y4  1  0.0  0.0  0.03  1.0
  Y  Y5  1  0.0  0.0  0.09  1.0
  Y  Y6  1  0.67  0.54  0.09  1.0
  Y  Y7  1  0.0  0.09  0.03  1.0
  Ga  Ga0  1  0.67  0.54  0.81  1.0
  Ga  Ga1  1  0.0  0.09  0.87  1.0
  Ga  Ga2  1  0.0  0.09  0.32  1.0
  Ga  Ga3  1  0.67  0.54  0.25  1.0

data_YGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YGa
_chemical_formula_sum   'Y4 Ga4'
_cell_volume   201.37
_cell_formula_units_Z   4
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  0.0  0.0  0.03  1.0
  Y  Y1  1  0.0  0.0  0.09  1.0
  Y  Y2  1  0.0  0.09  0.03  1.0
  Y  Y3  1  0.67  0.54  0.09  1.0
  Ga  Ga4  1  0.0  0.09  0.32  1.0
  Ga  Ga5  1  0.0  0.09  0.87  1.0
  Ga  Ga6  1  0.67  0.54  0.25  1.0
  Ga  Ga7  1  0.67  0.54  0.81  1.0

Y Y Y Y Ga Ga Ga Ga
Y Y Y Y Ga Ga Ga Ga 0 3 o o o 0 1 o o o 0 4 - - - 0 5 o o - 1 6 o o o 2 7 o o o 2 4 o o - 3 5 o o - 4 5 + + o 