data_Sr3MgFe2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.09
_cell_length_b   14.09
_cell_length_c   14.09
_cell_angle_alpha   163.89
_cell_angle_beta   163.89
_cell_angle_gamma   22.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3MgFe2S2O5
_chemical_formula_sum   'Sr3 Mg1 Fe2 S2 O5'
_cell_volume   215.29
_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  0.0  0.81  1.0
  Sr  Sr1  1  0.0  0.0  0.61  1.0
  Sr  Sr2  1  0.0  0.0  0.01  1.0
  Mg  Mg3  1  0.0  0.97  0.91  1.0
  Fe  Fe4  1  0.0  0.0  0.92  1.0
  Fe  Fe5  1  0.0  0.0  0.7  1.0
  S  S6  1  0.0  0.0  0.35  1.0
  S  S7  1  0.0  0.0  0.27  1.0
  O  O8  1  0.97  0.0  0.18  1.0
  O  O9  1  0.0  0.97  0.21  1.0
  O  O10  1  0.0  0.97  0.6  1.0
  O  O11  1  0.97  0.0  0.63  1.0
  O  O12  1  0.0  0.0  0.0  1.0

data_Sr3MgFe2S2O5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   14.09
_cell_angle_alpha   98.05
_cell_angle_beta   98.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3MgFe2S2O5
_chemical_formula_sum   'Sr3 Mg1 Fe2 S2 O5'
_cell_volume   215.29
_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  0.01  0.01  0.01  1.0
  Sr  Sr1  1  0.61  0.61  0.61  1.0
  Sr  Sr2  1  0.81  0.81  0.81  1.0
  Mg  Mg3  1  0.93  0.91  0.93  1.0
  Fe  Fe4  1  0.7  0.7  0.7  1.0
  Fe  Fe5  1  0.92  0.92  0.92  1.0
  S  S6  1  0.27  0.27  0.27  1.0
  S  S7  1  0.35  0.35  0.35  1.0
  O  O8  1  0.0  0.0  0.0  1.0
  O  O9  1  0.18  0.21  0.21  1.0
  O  O10  1  0.24  0.21  0.24  1.0
  O  O11  1  0.63  0.6  0.63  1.0
  O  O12  1  0.63  0.65  0.65  1.0

Sr Sr Sr Mg Fe Fe S S O O O O O
Sr Sr Sr Mg Fe Fe S S O O O O O 0 3 o - o 0 5 o o o 0 4 o o o 1 10 o - o 2 12 o o o 3 4 o + o 5 11 - o o 6 7 o o o 7 9 o - o 8 9 + - o 10 11 - + o 