data_Ba2BSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   121.21
_cell_angle_beta   118.76
_cell_angle_gamma   90.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BSe
_chemical_formula_sum   'Ba2 B1 Se1'
_cell_volume   122.28
_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  Ba1  1  0.73  0.0  0.94  1.0
  Ba  Ba2  1  0.0  0.84  1.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.94  1.0

data_Ba2BSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.47
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   61.24
_cell_angle_beta   60.6
_cell_angle_gamma   60.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BSe
_chemical_formula_sum   'Ba2 B1 Se1'
_cell_volume   122.28
_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  0.27  0.94  1.0
  Ba  Ba1  1  0.84  0.0  0.16  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.94  1.0

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