data_MgVMoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36
_cell_length_b   7.36
_cell_length_c   7.36
_cell_angle_alpha   120.7
_cell_angle_beta   119.48
_cell_angle_gamma   89.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVMoS4
_chemical_formula_sum   'Mg2 V2 Mo2 S8'
_cell_volume   280.96
_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  0.85  0.54  1.0
  Mg  Mg1  1  0.64  0.85  0.67  1.0
  V  V2  1  0.82  0.85  0.6  1.0
  V  V3  1  0.18  0.85  0.6  1.0
  Mo  Mo4  1  0.0  0.71  0.0  1.0
  Mo  Mo5  1  0.0  0.0  0.0  1.0
  S  S6  1  0.68  0.56  0.87  1.0
  S  S7  1  0.0  0.18  0.5  1.0
  S  S8  1  0.0  0.53  0.5  1.0
  S  S9  1  0.68  0.85  0.13  1.0
  S  S10  1  0.64  0.18  0.71  1.0
  S  S11  1  0.96  0.85  0.07  1.0
  S  S12  1  0.96  0.15  0.34  1.0
  S  S13  1  0.64  0.53  0.71  1.0

data_MgVMoS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.28
_cell_length_b   7.36
_cell_length_c   7.36
_cell_angle_alpha   60.52
_cell_angle_beta   60.35
_cell_angle_gamma   60.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVMoS4
_chemical_formula_sum   'Mg2 V2 Mo2 S8'
_cell_volume   280.96
_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  0.85  0.0  0.68  1.0
  Mg  Mg1  1  0.85  0.36  0.82  1.0
  V  V2  1  0.85  0.18  0.75  1.0
  V  V3  1  0.85  0.82  0.75  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0
  Mo  Mo5  1  0.71  0.0  0.29  1.0
  S  S6  1  0.15  0.04  0.2  1.0
  S  S7  1  0.18  0.0  0.32  1.0
  S  S8  1  0.18  0.36  0.53  1.0
  S  S9  1  0.53  0.36  0.18  1.0
  S  S10  1  0.53  0.0  0.97  1.0
  S  S11  1  0.56  0.32  0.31  1.0
  S  S12  1  0.85  0.04  0.22  1.0
  S  S13  1  0.85  0.32  0.28  1.0

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