data_Mg2Mo3WS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   7.17
_cell_angle_alpha   63.63
_cell_angle_beta   63.63
_cell_angle_gamma   63.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Mo3WS8
_chemical_formula_sum   'Mg2 Mo3 W1 S8'
_cell_volume   281.59
_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
  Mg  Mg0  1  0.0  0.0  0.45  1.0
  Mg  Mg1  1  0.0  0.0  0.62  1.0
  Mo  Mo2  1  0.0  0.82  0.84  1.0
  Mo  Mo3  1  0.89  0.09  0.84  1.0
  Mo  Mo4  1  0.11  0.09  0.84  1.0
  W  W5  1  0.0  0.0  0.0  1.0
  S  S6  1  0.0  0.0  0.07  1.0
  S  S7  1  0.0  0.35  0.91  1.0
  S  S8  1  0.03  0.83  0.91  1.0
  S  S9  1  0.97  0.83  0.91  1.0
  S  S10  1  0.97  0.17  0.16  1.0
  S  S11  1  0.03  0.17  0.16  1.0
  S  S12  1  0.0  0.0  1.0  1.0
  S  S13  1  0.0  0.65  0.16  1.0

data_Mg2Mo3WS8
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   7.17
_cell_angle_alpha   63.63
_cell_angle_beta   63.63
_cell_angle_gamma   63.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Mo3WS8
_chemical_formula_sum   'Mg2 Mo3 W1 S8'
_cell_volume   281.59
_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
  Mg  Mg0  1  0.0  0.0  0.38  1.0
  Mg  Mg1  1  0.0  0.0  0.55  1.0
  Mo  Mo2  1  0.18  -0.0  0.16  1.0
  Mo  Mo3  1  0.91  0.11  0.16  1.0
  Mo  Mo4  1  0.91  0.89  0.16  1.0
  W  W5  1  0.0  0.0  0.0  1.0
  S  S6  1  0.0  0.0  0.0  1.0
  S  S7  1  0.0  0.0  0.93  1.0
  S  S8  1  0.17  0.03  0.09  1.0
  S  S9  1  0.17  0.97  0.09  1.0
  S  S10  1  0.35  -0.0  0.84  1.0
  S  S11  1  0.65  0.0  0.09  1.0
  S  S12  1  0.83  0.03  0.84  1.0
  S  S13  1  0.83  0.97  0.84  1.0

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