data_SrMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.91
_cell_length_b   9.91
_cell_length_c   9.91
_cell_angle_alpha   152.71
_cell_angle_beta   151.84
_cell_angle_gamma   39.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg2
_chemical_formula_sum   'Sr2 Mg4'
_cell_volume   210.34
_cell_formula_units_Z   2
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  Sr4  1  0.0  0.21  0.67  1.0
  Sr  Sr5  1  0.34  0.21  0.66  1.0
  Mg  Mg0  1  0.0  0.21  0.8  1.0
  Mg  Mg1  1  0.0  0.21  0.78  1.0
  Mg  Mg2  1  0.34  0.21  0.54  1.0
  Mg  Mg3  1  0.34  0.21  0.52  1.0

data_SrMg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.68
_cell_length_b   4.82
_cell_length_c   9.91
_cell_angle_alpha   104.08
_cell_angle_beta   103.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SrMg2
_chemical_formula_sum   'Sr2 Mg4'
_cell_volume   210.34
_cell_formula_units_Z   2
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  2  0.33  0.5  0.33  1.0
  Mg  Mg1  2  0.19  0.36  0.19  1.0
  Mg  Mg2  2  0.21  0.38  0.21  1.0

Sr Sr Mg Mg Mg Mg
Sr Sr Mg Mg Mg Mg 0 3 o o o 0 2 o o o 1 5 o o o 1 4 o o o 2 3 o o o 4 5 o o o 