data_B2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.2
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2MoCl
_chemical_formula_sum   'B2 Mo1 Cl1'
_cell_volume   51.84
_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
  B  B0  1  0.0  0.6  0.7  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.5  0.6  0.0  1.0
  Cl  Cl2  1  0.5  0.0  0.7  1.0

data_B2MoCl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.2
_cell_length_b   3.0
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   B2MoCl
_chemical_formula_sum   'B2 Mo1 Cl1'
_cell_volume   51.84
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  B  B0  1  0.0  0.5  0.0  1.0
  B  B1  1  0.6  0.5  0.7  1.0
  Mo  Mo2  1  0.6  0.0  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.7  1.0

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