data_MgTiCrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.3
_cell_length_b   7.3
_cell_length_c   7.3
_cell_angle_alpha   120.95
_cell_angle_beta   119.23
_cell_angle_gamma   89.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiCrS4
_chemical_formula_sum   'Mg2 Ti2 Cr2 S8'
_cell_volume   274.82
_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  0.47  1.0
  Mg  Mg1  1  0.6  0.85  0.7  1.0
  Ti  Ti2  1  0.8  0.85  0.58  1.0
  Ti  Ti3  1  0.2  0.85  0.58  1.0
  Cr  Cr4  1  0.0  0.69  0.0  1.0
  Cr  Cr5  1  0.0  0.0  0.0  1.0
  S  S6  1  0.61  0.54  0.89  1.0
  S  S7  1  0.0  0.14  0.45  1.0
  S  S8  1  0.0  0.55  0.45  1.0
  S  S9  1  0.61  0.85  0.11  1.0
  S  S10  1  0.6  0.14  0.72  1.0
  S  S11  1  0.99  0.85  0.06  1.0
  S  S12  1  0.99  0.15  0.28  1.0
  S  S13  1  0.6  0.55  0.72  1.0

data_MgTiCrS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.2
_cell_length_b   7.3
_cell_length_c   7.3
_cell_angle_alpha   60.77
_cell_angle_beta   60.48
_cell_angle_gamma   60.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiCrS4
_chemical_formula_sum   'Mg2 Ti2 Cr2 S8'
_cell_volume   274.82
_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  0.1  0.6  0.15  1.0
  Mg  Mg1  1  0.47  -0.0  0.38  1.0
  Ti  Ti2  1  0.38  0.2  0.26  1.0
  Ti  Ti3  1  0.79  0.8  0.26  1.0
  Cr  Cr4  1  0.0  0.0  0.0  1.0
  Cr  Cr5  1  0.0  -0.0  0.69  1.0
  S  S6  1  0.07  0.99  0.79  1.0
  S  S7  1  0.13  0.6  0.42  1.0
  S  S8  1  0.13  0.6  0.83  1.0
  S  S9  1  0.28  0.61  0.65  1.0
  S  S10  1  0.29  0.99  0.87  1.0
  S  S11  1  0.45  -0.0  0.69  1.0
  S  S12  1  0.45  -0.0  0.11  1.0
  S  S13  1  0.5  0.61  0.73  1.0

Mg Mg Ti Ti Cr Cr S S S S S S S S
Mg Mg Ti Ti Cr Cr S S S S S S S S 0 3 o o o 0 2 - o o 0 8 o o o 1 10 o + o 1 13 o o o 1 2 o o o 1 5 + + + 2 5 + + + 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 