data_NaSr2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.44
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   91.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSr2Mg
_chemical_formula_sum   'Na1 Sr2 Mg1'
_cell_volume   160.39
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Sr  Sr2  1  0.03  0.22  0.35  1.0
  Sr  Sr3  1  0.9  0.22  0.32  1.0
  Mg  Mg0  1  0.88  0.0  0.33  1.0

data_NaSr2Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.44
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   91.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSr2Mg
_chemical_formula_sum   'Na1 Sr2 Mg1'
_cell_volume   160.39
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Sr  Sr1  1  0.03  0.22  0.35  1.0
  Sr  Sr2  1  0.9  0.22  0.32  1.0
  Mg  Mg3  1  0.88  0.0  0.33  1.0

Na Sr Sr Mg
Na Sr Sr Mg 0 3 - o o 0 2 - o o 0 1 o o o 1 2 - o o 1 3 - o o 2 3 o o o 