data_Sr2MgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   5.52
_cell_angle_alpha   90.39
_cell_angle_beta   90.39
_cell_angle_gamma   33.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MgBr
_chemical_formula_sum   'Sr2 Mg1 Br1'
_cell_volume   155.03
_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  0.97  0.0  0.84  1.0
  Sr  Sr3  1  0.94  0.0  0.1  1.0
  Mg  Mg1  1  0.66  0.0  0.86  1.0
  Br  Br0  1  0.8  0.0  0.02  1.0

data_Sr2MgBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   5.52
_cell_length_c   7.13
_cell_angle_alpha   90.39
_cell_angle_beta   106.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MgBr
_chemical_formula_sum   'Sr2 Mg1 Br1'
_cell_volume   155.03
_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  0.1  0.94  1.0
  Sr  Sr1  1  0.0  0.84  0.97  1.0
  Mg  Mg2  1  0.0  0.86  0.66  1.0
  Br  Br3  1  0.0  0.02  0.8  1.0

Sr Sr Mg Br
Sr Sr Mg Br 0 3 o o + 0 1 o o + 1 3 o o o 2 3 o o + 