data_Sr2MgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   125.83
_cell_angle_beta   125.83
_cell_angle_gamma   80.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MgBr
_chemical_formula_sum   'Sr2 Mg1 Br1'
_cell_volume   149.7
_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  0.81  0.0  0.36  1.0
  Sr  Sr3  1  0.0  0.81  0.36  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.73  1.0

data_Sr2MgBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.96
_cell_length_b   7.96
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   130.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2MgBr
_chemical_formula_sum   'Sr4 Mg2 Br2'
_cell_volume   299.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.09  0.09  0.55  1.0
  Mg  Mg1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.73  1.0

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