data_Mg2TiCr3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   7.23
_cell_angle_alpha   60.48
_cell_angle_beta   60.48
_cell_angle_gamma   60.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiCr3S8
_chemical_formula_sum   'Mg2 Ti1 Cr3 S8'
_cell_volume   270.43
_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  0.63  1.0
  Mg  Mg1  1  0.0  0.0  0.03  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.0  0.9  0.94  1.0
  Cr  Cr4  1  0.82  0.05  0.94  1.0
  Cr  Cr5  1  0.18  0.05  0.94  1.0
  S  S6  1  0.0  0.0  0.18  1.0
  S  S7  1  0.0  0.29  0.19  1.0
  S  S8  1  0.99  0.85  0.19  1.0
  S  S9  1  0.01  0.85  0.19  1.0
  S  S10  1  0.01  0.15  0.46  1.0
  S  S11  1  0.99  0.15  0.46  1.0
  S  S12  1  0.0  0.0  0.48  1.0
  S  S13  1  0.0  0.71  0.46  1.0

data_Mg2TiCr3S8
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   7.23
_cell_angle_alpha   60.48
_cell_angle_beta   60.48
_cell_angle_gamma   60.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiCr3S8
_chemical_formula_sum   'Mg2 Ti1 Cr3 S8'
_cell_volume   270.43
_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  0.37  1.0
  Mg  Mg1  1  0.0  0.0  0.97  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.1  0.0  0.06  1.0
  Cr  Cr4  1  0.95  0.18  0.06  1.0
  Cr  Cr5  1  0.95  0.82  0.06  1.0
  S  S6  1  0.0  0.0  0.52  1.0
  S  S7  1  0.0  0.0  0.82  1.0
  S  S8  1  0.15  0.01  0.81  1.0
  S  S9  1  0.15  0.99  0.81  1.0
  S  S10  1  0.29  0.0  0.54  1.0
  S  S11  1  0.71  -0.0  0.81  1.0
  S  S12  1  0.85  0.01  0.54  1.0
  S  S13  1  0.85  0.99  0.54  1.0

Mg Mg Ti Cr Cr Cr S S S S S S S S