data_TaB2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   139.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaB2Cl
_chemical_formula_sum   'Ta1 B2 Cl1'
_cell_volume   60.15
_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
  Ta  Ta3  1  0.52  0.0  0.39  1.0
  B  B0  1  0.52  0.66  0.39  1.0
  B  B1  1  0.52  0.34  0.39  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_TaB2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.41
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaB2Cl
_chemical_formula_sum   'Ta1 B2 Cl1'
_cell_volume   60.15
_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
  Ta  Ta0  1  0.0  0.52  0.39  1.0
  B  B1  1  0.34  0.87  0.39  1.0
  B  B2  1  0.66  0.18  0.39  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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