data_ZrBCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   4.23
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBCl2
_chemical_formula_sum   'Zr1 B1 Cl2'
_cell_volume   67.33
_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
  Zr  Zr3  1  0.62  0.0  0.46  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.12  0.46  1.0
  Cl  Cl2  1  0.62  0.12  0.0  1.0

data_ZrBCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.23
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBCl2
_chemical_formula_sum   'Zr1 B1 Cl2'
_cell_volume   67.33
_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
  Zr  Zr0  1  0.62  0.0  0.46  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.12  0.46  1.0
  Cl  Cl3  1  0.62  0.12  0.0  1.0

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