The material described by Mg2SeS is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. Mg(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form corner-sharing MgSe2S2 tetrahedra. Se(1) is bonded to four equivalent Mg(1) atoms to form SeMg4 tetrahedra that share corners with four equivalent Se(1)Mg4 tetrahedra and corners with eight equivalent S(1)Mg4 tetrahedra. S(1) is bonded to four equivalent Mg(1) atoms to form SMg4 tetrahedra that share corners with four equivalent S(1)Mg4 tetrahedra and corners with eight equivalent Se(1)Mg4 tetrahedra. is represented by the CIF card [CIF]
data_Mg2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.106
_cell_length_b   5.798
_cell_length_c   4.106
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   97.718
_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  0.000  0.012  0.000  1.0
  Mg  Mg1  1  0.500  0.488  0.500  1.0
  Se  Se2  1  0.500  0.750  0.000  1.0
  S  S3  1  0.000  0.250  0.500  1.0
[/CIF]
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The material described by Mg2SeS is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. Mg(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form corner-sharing MgSe2S2 tetrahedra. Se(1) is bonded to four equivalent Mg(1) atoms to form SeMg4 tetrahedra that share corners with four equivalent Se(1)Mg4 tetrahedra and corners with eight equivalent S(1)Mg4 tetrahedra. S(1) is bonded to four equivalent Mg(1) atoms to form SMg4 tetrahedra that share corners with four equivalent S(1)Mg4 tetrahedra and corners with eight equivalent Se(1)Mg4 tetrahedra. is represented by the CIF card [CIF]
data_Mg2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.106
_cell_length_b   5.798
_cell_length_c   4.106
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   97.718
_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  0.000  0.012  0.000  1.0
  Mg  Mg1  1  0.500  0.488  0.500  1.0
  Se  Se2  1  0.500  0.750  0.000  1.0
  S  S3  1  0.000  0.250  0.500  1.0
[/CIF]
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