data_Mg(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   120.45
_cell_angle_beta   118.42
_cell_angle_gamma   90.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(FeS2)2
_chemical_formula_sum   'Mg2 Fe4 S8'
_cell_volume   241.97
_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  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.57  0.0  1.0
  Fe  Fe2  1  0.73  0.79  0.44  1.0
  Fe  Fe3  1  0.46  0.0  0.0  1.0
  Fe  Fe4  1  0.27  0.79  0.44  1.0
  Fe  Fe5  1  0.0  0.0  0.89  1.0
  S  S6  1  0.46  0.32  0.39  1.0
  S  S7  1  0.79  0.79  0.12  1.0
  S  S8  1  0.46  0.25  0.39  1.0
  S  S9  1  0.32  0.79  0.77  1.0
  S  S10  1  0.0  0.32  0.5  1.0
  S  S11  1  0.68  0.79  0.77  1.0
  S  S12  1  0.14  0.79  0.12  1.0
  S  S13  1  0.0  0.25  0.5  1.0

data_Mg(FeS2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.93
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   61.58
_cell_angle_beta   60.22
_cell_angle_gamma   60.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(FeS2)2
_chemical_formula_sum   'Mg2 Fe4 S8'
_cell_volume   241.97
_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  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.57  1.0
  Fe  Fe2  1  0.18  0.27  0.34  1.0
  Fe  Fe3  1  0.54  0.46  0.0  1.0
  Fe  Fe4  1  0.71  0.73  0.34  1.0
  Fe  Fe5  1  0.89  0.0  0.11  1.0
  S  S6  1  0.09  0.68  0.02  1.0
  S  S7  1  0.33  0.79  0.67  1.0
  S  S8  1  0.45  0.32  0.02  1.0
  S  S9  1  0.5  0.0  0.83  1.0
  S  S10  1  0.5  0.0  0.75  1.0
  S  S11  1  0.93  0.46  0.85  1.0
  S  S12  1  0.93  0.46  0.93  1.0
  S  S13  1  0.98  0.14  0.67  1.0

Mg Mg Fe Fe Fe Fe S S S S S S S S