data_MgGaMoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   7.4
_cell_angle_alpha   120.34
_cell_angle_beta   119.66
_cell_angle_gamma   90.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGaMoS4
_chemical_formula_sum   'Mg2 Ga2 Mo2 S8'
_cell_volume   286.15
_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  0.86  0.55  1.0
  Mg  Mg1  1  0.68  0.86  0.68  1.0
  Ga  Ga2  1  0.84  0.86  0.61  1.0
  Ga  Ga3  1  0.16  0.86  0.61  1.0
  Mo  Mo4  1  0.0  0.72  0.0  1.0
  Mo  Mo5  1  0.0  0.0  0.0  1.0
  S  S6  1  0.68  0.58  0.88  1.0
  S  S7  1  0.0  0.17  0.5  1.0
  S  S8  1  0.0  0.55  0.5  1.0
  S  S9  1  0.68  0.86  0.12  1.0
  S  S10  1  0.68  0.17  0.73  1.0
  S  S11  1  0.0  0.86  0.11  1.0
  S  S12  1  0.0  0.14  0.35  1.0
  S  S13  1  0.68  0.55  0.73  1.0

data_MgGaMoS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.36
_cell_length_b   7.4
_cell_length_c   7.4
_cell_angle_alpha   60.34
_cell_angle_beta   60.17
_cell_angle_gamma   60.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGaMoS4
_chemical_formula_sum   'Mg2 Ga2 Mo2 S8'
_cell_volume   286.15
_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  0.68  0.18  1.0
  Mg  Mg1  1  0.55  0.0  0.31  1.0
  Ga  Ga2  1  0.45  0.16  0.24  1.0
  Ga  Ga3  1  0.78  0.84  0.24  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0
  Mo  Mo5  1  0.0  0.0  0.72  1.0
  S  S6  1  0.06  0.68  0.82  1.0
  S  S7  1  0.06  0.68  0.43  1.0
  S  S8  1  0.1  0.0  0.75  1.0
  S  S9  1  0.2  0.68  0.7  1.0
  S  S10  1  0.35  0.0  0.79  1.0
  S  S11  1  0.45  0.68  0.73  1.0
  S  S12  1  0.5  0.0  0.67  1.0
  S  S13  1  0.5  0.0  0.06  1.0

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