data_MgBCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   3.56
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   99.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBCl2
_chemical_formula_sum   'Mg1 B1 Cl2'
_cell_volume   84.84
_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
  Mg  Mg3  1  0.92  0.0  0.55  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.69  0.78  0.7  1.0
  Cl  Cl2  1  0.15  0.78  0.39  1.0

data_MgBCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.67
_cell_length_c   5.16
_cell_angle_alpha   99.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBCl2
_chemical_formula_sum   'Mg1 B1 Cl2'
_cell_volume   84.84
_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
  Mg  Mg0  1  0.0  0.08  0.45  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.22  0.31  0.3  1.0
  Cl  Cl3  1  0.22  0.85  0.61  1.0

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