data_MgScMoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48
_cell_length_b   7.48
_cell_length_c   7.48
_cell_angle_alpha   120.13
_cell_angle_beta   119.62
_cell_angle_gamma   90.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScMoS4
_chemical_formula_sum   'Mg2 Sc2 Mo2 S8'
_cell_volume   296.14
_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  0.0  0.88  0.62  1.0
  Mg  Mg1  1  0.73  0.88  0.65  1.0
  Sc  Sc2  1  0.87  0.88  0.64  1.0
  Sc  Sc3  1  0.13  0.88  0.64  1.0
  Mo  Mo4  1  0.0  0.76  0.0  1.0
  Mo  Mo5  1  0.0  0.0  0.0  1.0
  S  S6  1  0.69  0.64  0.95  1.0
  S  S7  1  0.0  0.11  0.52  1.0
  S  S8  1  0.0  0.65  0.52  1.0
  S  S9  1  0.69  0.88  0.05  1.0
  S  S10  1  0.73  0.11  0.76  1.0
  S  S11  1  0.04  0.88  0.23  1.0
  S  S12  1  0.04  0.12  0.32  1.0
  S  S13  1  0.73  0.65  0.76  1.0

data_MgScMoS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.46
_cell_length_b   7.48
_cell_length_c   7.48
_cell_angle_alpha   60.38
_cell_angle_beta   60.06
_cell_angle_gamma   60.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScMoS4
_chemical_formula_sum   'Mg2 Sc2 Mo2 S8'
_cell_volume   296.14
_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  0.88  -0.0  0.74  1.0
  Mg  Mg1  1  0.88  0.27  0.77  1.0
  Sc  Sc2  1  0.88  0.13  0.76  1.0
  Sc  Sc3  1  0.88  0.87  0.76  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0
  Mo  Mo5  1  0.76  -0.0  0.24  1.0
  S  S6  1  0.11  0.0  0.42  1.0
  S  S7  1  0.11  0.27  0.65  1.0
  S  S8  1  0.12  0.96  0.2  1.0
  S  S9  1  0.64  0.31  0.31  1.0
  S  S10  1  0.65  -0.0  0.87  1.0
  S  S11  1  0.65  0.27  0.1  1.0
  S  S12  1  0.88  0.31  0.17  1.0
  S  S13  1  0.88  0.96  0.35  1.0

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