data_SrMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   4.39
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   92.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMoBr2
_chemical_formula_sum   'Sr1 Mo1 Br2'
_cell_volume   102.17
_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
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.68  0.0  0.15  1.0
  Br  Br0  1  0.08  0.19  0.66  1.0
  Br  Br1  1  0.29  0.19  0.64  1.0

data_SrMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.39
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   92.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMoBr2
_chemical_formula_sum   'Sr1 Mo1 Br2'
_cell_volume   102.17
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.68  0.0  0.15  1.0
  Br  Br2  1  0.08  0.19  0.66  1.0
  Br  Br3  1  0.29  0.19  0.64  1.0

Sr Mo Br Br
Sr Mo Br Br 0 1 - o o 2 3 o o o 