data_Ba(BSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   44.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(BSe3)2
_chemical_formula_sum   'Ba1 B2 Se6'
_cell_volume   1787.63
_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  Ba2  1  0.45  0.45  1.0  1.0
  B  B0  1  0.99  0.14  0.98  1.0
  B  B1  1  0.14  0.99  0.98  1.0
  Se  Se3  1  0.94  0.39  1.0  1.0
  Se  Se4  1  0.07  0.7  0.49  1.0
  Se  Se5  1  0.7  0.07  0.49  1.0
  Se  Se6  1  0.96  0.96  0.51  1.0
  Se  Se7  1  0.86  0.86  0.96  1.0
  Se  Se8  1  0.39  0.94  1.0  1.0

Ba B B Se Se Se Se Se Se 0 2 o - o 0 1 - o o 0 3 - o o 0 3 o o o 0 8 o o o 0 8 o - o 0 7 o o o 1 7 o - o 1 3 o o o 1 2 + - o 2 7 - o o 2 8 o o o 4 6 - o o 5 6 o - o 
data_Ba(BSe3)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.6
_cell_length_b   10.55
_cell_length_c   44.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba(BSe3)2
_chemical_formula_sum   'Ba2 B4 Se12'
_cell_volume   3575.25
_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  0.45  0.0  1.0  1.0
  B  B1  4  0.06  0.08  0.98  1.0
  Se  Se2  4  0.16  0.23  1.0  1.0
  Se  Se3  4  0.39  0.32  0.49  1.0
  Se  Se4  2  0.36  0.5  0.96  1.0
  Se  Se5  2  0.46  0.5  0.51  1.0
