data_Ba2YGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.25
_cell_length_b   12.25
_cell_length_c   12.25
_cell_angle_alpha   18.51
_cell_angle_beta   18.51
_cell_angle_gamma   18.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YGa
_chemical_formula_sum   'Ba2 Y1 Ga1'
_cell_volume   161.68
_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  0.0  0.0  0.06  1.0
  Ba  Ba1  1  0.0  0.0  0.04  1.0
  Y  Y3  1  0.0  0.0  0.05  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0

data_Ba2YGa
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.82
_cell_length_b   3.94
_cell_length_c   12.25
_cell_angle_alpha   90.0
_cell_angle_beta   100.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2YGa
_chemical_formula_sum   'Ba4 Y2 Ga2'
_cell_volume   323.35
_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
  Ba  Ba0  2  0.0  0.0  0.94  1.0
  Ba  Ba1  2  0.0  0.0  0.96  1.0
  Y  Y2  2  0.0  0.0  0.95  1.0
  Ga  Ga3  2  0.0  0.0  0.0  1.0

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