data_Ba2TaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   10.05
_cell_angle_alpha   95.84
_cell_angle_beta   95.84
_cell_angle_gamma   51.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaB
_chemical_formula_sum   'Ba2 Ta1 B1'
_cell_volume   111.16
_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  0.91  0.0  0.85  1.0
  Ba  Ba2  1  0.72  0.0  0.13  1.0
  Ta  Ta3  1  0.82  0.0  0.99  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ba2TaB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.77
_cell_length_c   10.05
_cell_angle_alpha   95.84
_cell_angle_beta   90.0
_cell_angle_gamma   115.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaB
_chemical_formula_sum   'Ba2 Ta1 B1'
_cell_volume   111.16
_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  0.09  0.15  1.0
  Ba  Ba1  1  0.0  0.28  0.87  1.0
  Ta  Ta2  1  0.0  0.18  0.01  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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