data_Ba2GaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07
_cell_length_b   4.11
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   91.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GaSe
_chemical_formula_sum   'Ba2 Ga1 Se1'
_cell_volume   135.56
_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  0.83  0.06  0.97  1.0
  Ba  Ba1  1  0.04  0.06  0.13  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.9  0.0  0.05  1.0

data_Ba2GaSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.11
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   91.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GaSe
_chemical_formula_sum   'Ba2 Ga1 Se1'
_cell_volume   135.56
_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  0.04  0.06  0.13  1.0
  Ba  Ba1  1  0.83  0.06  0.97  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.9  0.0  0.05  1.0

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