data_BaYGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.34
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   106.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYGa2
_chemical_formula_sum   'Ba1 Y1 Ga2'
_cell_volume   119.56
_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
  Ba  Ba0  1  0.32  0.17  0.39  1.0
  Y  Y3  1  0.31  0.0  0.45  1.0
  Ga  Ga1  1  0.4  0.0  0.24  1.0
  Ga  Ga2  1  0.36  0.17  0.86  1.0

data_BaYGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.34
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   106.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYGa2
_chemical_formula_sum   'Ba1 Y1 Ga2'
_cell_volume   119.56
_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
  Ba  Ba0  1  0.32  0.17  0.39  1.0
  Y  Y1  1  0.31  0.0  0.45  1.0
  Ga  Ga2  1  0.36  0.17  0.86  1.0
  Ga  Ga3  1  0.4  0.0  0.24  1.0

Ba Y Ga Ga
Ba Y Ga Ga 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o - 