data_MgSnTeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSnTeS
_chemical_formula_sum   'Mg1 Sn1 Te1 S1'
_cell_volume   95.3
_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  0.0  1.0
  Sn  Sn2  1  0.81  0.81  0.81  1.0
  Te  Te3  1  0.44  0.44  0.44  1.0
  S  S1  1  0.63  0.63  0.63  1.0

data_MgSnTeS
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgSnTeS
_chemical_formula_sum   'Mg3 Sn3 Te3 S3'
_cell_volume   285.9
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Sn  Sn1  3  0.0  0.0  0.19  1.0
  Te  Te2  3  0.0  0.0  0.56  1.0
  S  S3  3  0.0  0.0  0.37  1.0

Mg Sn Te S
Mg Sn Te S 0 1 - - - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 + o o 1 2 o + o 1 2 o o + 2 3 o o o 
MgSnTeS crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 7-coordinate geometry to one Sn(1), three equivalent Te(1), and three equivalent S(1) atoms. The Mg(1)-Sn(1) bond length is 2.35 Å. All Mg(1)-Te(1) bond lengths are 3.24 Å. All Mg(1)-S(1) bond lengths are 3.01 Å. Sn(1) is bonded in a distorted linear geometry to one Mg(1), three equivalent Te(1), and one S(1) atom. All Sn(1)-Te(1) bond lengths are 3.01 Å. The Sn(1)-S(1) bond length is 2.35 Å. Te(1) is bonded in a distorted single-bond geometry to three equivalent Mg(1), three equivalent Sn(1), and one S(1) atom. The Te(1)-S(1) bond length is 2.35 Å. S(1) is bonded to three equivalent Mg(1), one Sn(1), and one Te(1) atom to form distorted corner-sharing SMg3SnTe trigonal bipyramids.