data_Sr2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   6.44
_cell_length_c   6.44
_cell_angle_alpha   34.46
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MoBr
_chemical_formula_sum   'Sr2 Mo1 Br1'
_cell_volume   126.72
_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  Sr2  1  0.7  0.0  0.17  1.0
  Sr  Sr3  1  0.0  0.0  0.17  1.0
  Mo  Mo1  1  0.7  0.0  0.94  1.0
  Br  Br0  1  0.0  0.0  0.45  1.0

data_Sr2MoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.41
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   107.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MoBr
_chemical_formula_sum   'Sr2 Mo1 Br1'
_cell_volume   126.72
_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  0.83  0.0  0.83  1.0
  Sr  Sr1  1  0.83  0.7  0.83  1.0
  Mo  Mo2  1  0.06  0.7  0.06  1.0
  Br  Br3  1  0.55  0.0  0.55  1.0

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