data_Ba2GaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   6.71
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GaSe
_chemical_formula_sum   'Ba2 Ga1 Se1'
_cell_volume   150.86
_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  0.11  0.0  0.63  1.0
  Ba  Ba1  1  0.39  0.36  0.15  1.0
  Ga  Ga2  1  0.01  0.0  0.21  1.0
  Se  Se3  1  0.53  0.36  0.63  1.0

data_Ba2GaSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   5.08
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GaSe
_chemical_formula_sum   'Ba2 Ga1 Se1'
_cell_volume   150.86
_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  0.61  0.85  0.64  1.0
  Ba  Ba1  1  0.89  0.37  0.0  1.0
  Ga  Ga2  1  0.99  0.79  0.0  1.0
  Se  Se3  1  0.47  0.37  0.64  1.0

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