data_MoBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.58
_cell_length_c   25.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoBr3
_chemical_formula_sum   'Mo2 Br6'
_cell_volume   1025.92
_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  0.73  0.25  0.25  1.0
  Mo  Mo1  1  0.27  0.25  0.25  1.0
  Br  Br2  1  0.5  0.09  0.17  1.0
  Br  Br3  1  0.0  0.41  0.18  1.0
  Br  Br4  1  0.5  0.58  0.25  1.0
  Br  Br5  1  0.0  0.94  0.25  1.0
  Br  Br6  1  0.0  0.41  0.32  1.0
  Br  Br7  1  0.5  0.09  0.32  1.0

Mo Mo Br Br Br Br Br Br 0 2 o o o 0 7 o o o 0 4 o o o 0 1 o o o 0 5 + - o 0 3 + o o 0 6 + o o 1 5 o - o 1 3 o o o 1 6 o o o 1 2 o o o 1 7 o o o 1 4 o o o 
data_MoBr3
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   6.07
_cell_length_b   25.68
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   MoBr3
_chemical_formula_sum   'Mo2 Br6'
_cell_volume   1025.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  2  0.27  0.0  0.75  1.0
  Br  Br1  2  0.0  0.07  0.59  1.0
  Br  Br2  2  0.5  0.07  0.91  1.0
  Br  Br3  1  0.0  0.0  0.06  1.0
  Br  Br4  1  0.5  0.0  0.42  1.0
