data_Y2MgMn2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.57
_cell_length_b   11.57
_cell_length_c   11.57
_cell_angle_alpha   160.39
_cell_angle_beta   160.2
_cell_angle_gamma   28.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MgMn2S2O5
_chemical_formula_sum   'Y2 Mg1 Mn2 S2 O5'
_cell_volume   176.1
_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
  Y  Y0  1  0.0  0.0  0.57  1.0
  Y  Y1  1  0.0  0.0  0.89  1.0
  Mg  Mg2  1  0.0  0.99  0.0  1.0
  Mn  Mn3  1  0.0  0.0  0.06  1.0
  Mn  Mn4  1  0.0  0.0  0.39  1.0
  S  S5  1  0.0  0.0  0.6  1.0
  S  S6  1  0.0  0.0  0.86  1.0
  O  O7  1  0.97  0.0  0.36  1.0
  O  O8  1  0.0  0.99  0.87  1.0
  O  O9  1  0.0  0.99  0.06  1.0
  O  O10  1  0.97  0.0  0.17  1.0
  O  O11  1  0.0  0.0  0.0  1.0

data_Y2MgMn2S2O5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.98
_cell_length_c   11.57
_cell_angle_alpha   99.9
_cell_angle_beta   99.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MgMn2S2O5
_chemical_formula_sum   'Y2 Mg1 Mn2 S2 O5'
_cell_volume   176.1
_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
  Y  Y0  1  0.11  0.11  0.11  1.0
  Y  Y1  1  0.43  0.43  0.43  1.0
  Mg  Mg2  1  -0.0  0.99  0.99  1.0
  Mn  Mn3  1  0.61  0.61  0.61  1.0
  Mn  Mn4  1  0.94  0.94  0.94  1.0
  S  S5  1  0.14  0.14  0.14  1.0
  S  S6  1  0.4  0.4  0.4  1.0
  O  O7  1  0.0  0.0  0.0  1.0
  O  O8  1  0.13  0.12  0.12  1.0
  O  O9  1  0.61  0.64  0.61  1.0
  O  O10  1  0.8  0.83  0.8  1.0
  O  O11  1  0.94  0.93  0.93  1.0

Y Y Mg Mn Mn S S O O O O O
Y Y Mg Mn Mn S S O O O O O 0 5 o o o 1 8 o - o 2 11 o + o 3 9 o - o 3 10 - o o 4 7 - o o 6 8 o - o 9 10 - + o 