data_NiB2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.12
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   95.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiB2Cl
_chemical_formula_sum   'Ni1 B2 Cl1'
_cell_volume   60.3
_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
  Ni  Ni3  1  0.07  0.56  0.93  1.0
  B  B0  1  0.59  0.0  0.78  1.0
  B  B1  1  0.79  0.56  0.63  1.0
  Cl  Cl2  1  0.86  0.0  0.55  1.0

data_NiB2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.24
_cell_length_c   5.99
_cell_angle_alpha   95.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiB2Cl
_chemical_formula_sum   'Ni1 B2 Cl1'
_cell_volume   60.3
_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
  Ni  Ni0  1  0.44  0.93  0.07  1.0
  B  B1  1  0.0  0.41  0.22  1.0
  B  B2  1  0.44  0.21  0.37  1.0
  Cl  Cl3  1  0.0  0.14  0.45  1.0

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