The material described by MgS2 is pyrite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. Mg(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing MgS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Mg(1) and one S(2) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Mg(1) and one S(1) atom. is represented by the CIF file [CIF]
data_MgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.939
_cell_length_b   3.939
_cell_length_c   9.148
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.964
_symmetry_Int_Tables_number   1
_cell_volume   122.964
_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  0.514  0.486  0.277  1.0
  Mg  Mg1  1  0.486  0.514  0.777  1.0
  S  S2  1  0.845  0.155  0.142  1.0
  S  S3  1  0.177  0.823  0.414  1.0
  S  S4  1  0.155  0.845  0.642  1.0
  S  S5  1  0.823  0.177  0.914  1.0
[/CIF]
.
The material described by MgS2 is pyrite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. Mg(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing MgS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Mg(1) and one S(2) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Mg(1) and one S(1) atom. is represented by the CIF file [CIF]
data_MgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.939
_cell_length_b   3.939
_cell_length_c   9.148
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.964
_symmetry_Int_Tables_number   1
_cell_volume   122.964
_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  0.514  0.486  0.277  1.0
  Mg  Mg1  1  0.486  0.514  0.777  1.0
  S  S2  1  0.845  0.155  0.142  1.0
  S  S3  1  0.177  0.823  0.414  1.0
  S  S4  1  0.155  0.845  0.642  1.0
  S  S5  1  0.823  0.177  0.914  1.0
[/CIF]
.