data_MoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.38
_cell_length_b   11.38
_cell_length_c   11.38
_cell_angle_alpha   163.57
_cell_angle_beta   163.57
_cell_angle_gamma   23.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoBr2
_chemical_formula_sum   'Mo2 Br4'
_cell_volume   117.74
_cell_formula_units_Z   2
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
  Mo  Mo4  1  0.0  0.0  0.0  1.0
  Mo  Mo5  1  0.0  0.63  0.57  1.0
  Br  Br0  1  0.0  0.0  0.63  1.0
  Br  Br1  1  0.63  0.0  0.09  1.0
  Br  Br2  1  0.0  0.0  0.66  1.0
  Br  Br3  1  0.63  0.0  0.06  1.0

data_MoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   11.38
_cell_angle_alpha   98.22
_cell_angle_beta   98.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoBr2
_chemical_formula_sum   'Mo2 Br4'
_cell_volume   117.74
_cell_formula_units_Z   2
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
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.94  0.57  0.94  1.0
  Br  Br2  1  0.06  0.43  0.43  1.0
  Br  Br3  1  0.09  0.46  0.46  1.0
  Br  Br4  1  0.63  0.63  0.63  1.0
  Br  Br5  1  0.66  0.66  0.66  1.0

Mo Mo Br Br Br Br