data_MgScMnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41
_cell_length_b   7.41
_cell_length_c   7.41
_cell_angle_alpha   119.48
_cell_angle_beta   119.07
_cell_angle_gamma   91.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScMnS4
_chemical_formula_sum   'Mg2 Sc2 Mn2 S8'
_cell_volume   290.62
_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
  Mg  Mg0  1  0.73  0.88  0.71  1.0
  Mg  Mg1  1  0.0  0.88  0.48  1.0
  Sc  Sc2  1  0.0  0.76  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Mn  Mn4  1  0.13  0.88  0.59  1.0
  Mn  Mn5  1  0.87  0.88  0.59  1.0
  S  S6  1  0.0  0.2  0.57  1.0
  S  S7  1  0.97  0.88  0.02  1.0
  S  S8  1  0.77  0.63  0.84  1.0
  S  S9  1  0.73  0.2  0.61  1.0
  S  S10  1  0.97  0.12  0.34  1.0
  S  S11  1  0.0  0.55  0.57  1.0
  S  S12  1  0.73  0.55  0.61  1.0
  S  S13  1  0.77  0.88  0.16  1.0

data_MgScMnS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.41
_cell_length_b   7.41
_cell_length_c   7.41
_cell_angle_alpha   91.26
_cell_angle_beta   119.07
_cell_angle_gamma   119.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScMnS4
_chemical_formula_sum   'Mg2 Sc2 Mn2 S8'
_cell_volume   290.62
_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
  Mg  Mg0  1  0.48  0.48  0.6  1.0
  Mg  Mg1  1  0.71  0.97  0.83  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  -0.0  0.24  1.0
  Mn  Mn4  1  0.59  0.46  0.71  1.0
  Mn  Mn5  1  0.59  0.72  0.71  1.0
  S  S6  1  0.02  0.05  0.14  1.0
  S  S7  1  0.16  0.4  0.29  1.0
  S  S8  1  0.34  0.38  0.22  1.0
  S  S9  1  0.57  0.57  0.01  1.0
  S  S10  1  0.57  0.57  0.36  1.0
  S  S11  1  0.61  0.88  0.06  1.0
  S  S12  1  0.61  0.88  0.41  1.0
  S  S13  1  0.84  0.07  0.2  1.0

Mg Mg Sc Sc Mn Mn S S S S S S S S
Mg Mg Sc Sc Mn Mn S S S S S S S S 0 5 o o o 0 3 + + + 0 9 o + o 1 4 o o o 1 5 - o o 1 11 o o o 2 7 - o o 2 8 - o - 2 11 o o - 3 7 - - o 4 11 o o o 5 9 o + o 5 11 + o o 6 10 - o o 6 9 - o o 6 11 o o o 8 12 o o o 8 9 o o o 9 12 o o o 10 11 + o o 10 13 o - o 11 12 - o o 