data_SrMg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33
_cell_length_b   7.33
_cell_length_c   4.04
_cell_angle_alpha   105.69
_cell_angle_beta   105.69
_cell_angle_gamma   129.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg2Br
_chemical_formula_sum   'Sr1 Mg2 Br1'
_cell_volume   128.2
_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  0.1  0.0  0.0  1.0
  Mg  Mg1  1  0.26  0.32  0.56  1.0
  Mg  Mg2  1  0.26  0.68  0.56  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_SrMg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.78
_cell_length_c   7.33
_cell_angle_alpha   108.74
_cell_angle_beta   105.69
_cell_angle_gamma   90.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg2Br
_chemical_formula_sum   'Sr1 Mg2 Br1'
_cell_volume   128.2
_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  0.1  1.0
  Mg  Mg1  1  0.24  0.68  0.94  1.0
  Mg  Mg2  1  0.87  0.32  0.58  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Sr Mg Mg Br