data_Sr2MgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MgB
_chemical_formula_sum   'Sr2 Mg1 B1'
_cell_volume   113.96
_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  0.0  0.0  0.63  1.0
  Sr  Sr3  1  0.46  0.0  0.11  1.0
  Mg  Mg1  1  0.46  0.0  0.11  1.0
  B  B0  1  0.0  0.0  0.1  1.0

data_Sr2MgB
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sr2MgB
_chemical_formula_sum   'Sr2 Mg1 B1'
_cell_volume   114.0
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.63  1.0
  Sr  Sr1  1  0.46  0.0  0.11  1.0
  Mg  Mg2  1  0.46  0.0  0.11  1.0
  B  B3  1  0.0  0.0  0.1  1.0

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