data_BaGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   4.12
_cell_angle_alpha   91.37
_cell_angle_beta   91.37
_cell_angle_gamma   102.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaSe2
_chemical_formula_sum   'Ba1 Ga1 Se2'
_cell_volume   110.77
_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  0.3  0.0  0.0  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.57  0.04  0.06  1.0
  Se  Se3  1  0.57  0.96  0.06  1.0

data_BaGaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   102.05
_cell_angle_beta   91.37
_cell_angle_gamma   91.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaSe2
_chemical_formula_sum   'Ba1 Ga1 Se2'
_cell_volume   110.77
_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  0.3  0.0  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.06  0.57  0.04  1.0
  Se  Se3  1  0.06  0.57  0.96  1.0

Ba Ga Se Se