data_SrMg2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   4.71
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   101.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg2Mn
_chemical_formula_sum   'Sr1 Mg2 Mn1'
_cell_volume   105.71
_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  Sr3  1  0.54  0.35  0.98  1.0
  Mg  Mg0  1  0.19  0.0  0.4  1.0
  Mg  Mg1  1  0.46  0.35  0.76  1.0
  Mn  Mn2  1  0.38  0.0  0.05  1.0

data_SrMg2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.71
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   101.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg2Mn
_chemical_formula_sum   'Sr1 Mg2 Mn1'
_cell_volume   105.71
_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  0.54  0.35  0.98  1.0
  Mg  Mg1  1  0.19  0.0  0.4  1.0
  Mg  Mg2  1  0.46  0.35  0.76  1.0
  Mn  Mn3  1  0.38  0.0  0.05  1.0

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