data_MoRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57
_cell_length_b   7.57
_cell_length_c   4.16
_cell_angle_alpha   96.48
_cell_angle_beta   96.48
_cell_angle_gamma   24.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoRuBr2
_chemical_formula_sum   'Mo1 Ru1 Br2'
_cell_volume   98.66
_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
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.16  0.0  0.07  1.0
  Br  Br0  1  0.37  0.0  0.87  1.0
  Br  Br1  1  0.94  0.0  0.26  1.0

data_MoRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.16
_cell_length_c   7.57
_cell_angle_alpha   96.48
_cell_angle_beta   102.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoRuBr2
_chemical_formula_sum   'Mo1 Ru1 Br2'
_cell_volume   98.66
_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
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.07  0.16  1.0
  Br  Br2  1  0.0  0.26  0.94  1.0
  Br  Br3  1  0.0  0.87  0.37  1.0

Mo Ru Br Br