data_BaGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38
_cell_length_b   7.38
_cell_length_c   7.38
_cell_angle_alpha   34.8
_cell_angle_beta   34.8
_cell_angle_gamma   34.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaSe2
_chemical_formula_sum   'Ba1 Ga1 Se2'
_cell_volume   116.72
_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  0.39  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.51  1.0
  Se  Se3  1  0.0  0.0  0.26  1.0

data_BaGaSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.64
_cell_length_b   4.41
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   110.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaGaSe2
_chemical_formula_sum   'Ba2 Ga2 Se4'
_cell_volume   233.45
_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  0.61  1.0
  Ga  Ga1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.0  0.0  0.49  1.0
  Se  Se3  2  0.0  0.0  0.74  1.0

Ba Ga Se Se