data_Sr2MgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   4.33
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   116.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MgB
_chemical_formula_sum   'Sr2 Mg1 B1'
_cell_volume   119.65
_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  0.05  0.0  0.24  1.0
  Sr  Sr3  1  0.9  0.17  0.45  1.0
  Mg  Mg1  1  0.43  0.17  0.68  1.0
  B  B0  1  0.89  0.0  0.45  1.0

data_Sr2MgB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   5.29
_cell_length_c   5.85
_cell_angle_alpha   116.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MgB
_chemical_formula_sum   'Sr2 Mg1 B1'
_cell_volume   119.65
_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  0.95  0.76  1.0
  Sr  Sr1  1  0.83  0.1  0.55  1.0
  Mg  Mg2  1  0.83  0.57  0.32  1.0
  B  B3  1  0.0  0.11  0.55  1.0

Sr Sr Mg B