data_Mg(MoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44
_cell_length_b   7.44
_cell_length_c   7.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(MoS2)2
_chemical_formula_sum   'Mg2 Mo4 S8'
_cell_volume   291.65
_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  0.63  0.63  0.63  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.95  0.58  0.95  1.0
  Mo  Mo3  1  0.95  0.95  0.58  1.0
  Mo  Mo4  1  0.58  0.95  0.95  1.0
  Mo  Mo5  1  0.58  0.58  0.58  1.0
  S  S6  1  0.47  0.06  0.47  1.0
  S  S7  1  0.69  0.69  0.1  1.0
  S  S8  1  0.1  0.1  0.1  1.0
  S  S9  1  0.1  0.69  0.69  1.0
  S  S10  1  0.06  0.06  0.06  1.0
  S  S11  1  0.06  0.47  0.47  1.0
  S  S12  1  0.69  0.1  0.69  1.0
  S  S13  1  0.47  0.47  0.06  1.0

data_Mg(MoS2)2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.44
_cell_length_b   7.44
_cell_length_c   18.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg(MoS2)2
_chemical_formula_sum   'Mg6 Mo12 S24'
_cell_volume   874.94
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Mg  Mg1  3  0.0  0.0  0.37  1.0
  Mo  Mo2  9  0.21  0.42  0.84  1.0
  Mo  Mo3  3  0.0  0.0  0.42  1.0
  S  S4  9  0.06  0.53  0.84  1.0
  S  S5  9  0.2  0.4  0.34  1.0
  S  S6  3  0.0  0.0  0.9  1.0
  S  S7  3  0.0  0.0  0.94  1.0

Mg Mg Mo Mo Mo Mo S S S S S S S S