The material described by Mg4P6N12S crystallizes in the cubic I-43m space group. Mg(1) is bonded to three equivalent N(1) and one S(1) atom to form MgSN3 tetrahedra that share corners with three equivalent Mg(1)SN3 tetrahedra and corners with six equivalent P(1)N4 tetrahedra. P(1) is bonded to four equivalent N(1) atoms to form PN4 tetrahedra that share corners with four equivalent Mg(1)SN3 tetrahedra and corners with four equivalent P(1)N4 tetrahedra. N(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent P(1) atoms. S(1) is bonded in a tetrahedral geometry to four equivalent Mg(1) atoms. is represented by the CIF card [CIF]
data_Mg4P6SN12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.226
_cell_length_b   7.226
_cell_length_c   7.226
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   290.463
_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  0.342  0.342  0.342  1.0
  Mg  Mg1  1  0.000  0.658  0.000  1.0
  Mg  Mg2  1  0.658  0.000  0.000  1.0
  Mg  Mg3  1  0.000  0.000  0.658  1.0
  P  P4  1  0.500  0.250  0.750  1.0
  P  P5  1  0.500  0.750  0.250  1.0
  P  P6  1  0.750  0.250  0.500  1.0
  P  P7  1  0.250  0.500  0.750  1.0
  P  P8  1  0.750  0.500  0.250  1.0
  P  P9  1  0.250  0.750  0.500  1.0
  S  S10  1  0.000  0.000  0.000  1.0
  N  N11  1  0.000  0.725  0.439  1.0
  N  N12  1  0.275  0.714  0.275  1.0
  N  N13  1  0.286  0.561  0.561  1.0
  N  N14  1  0.561  0.561  0.286  1.0
  N  N15  1  0.561  0.286  0.561  1.0
  N  N16  1  0.725  0.000  0.439  1.0
  N  N17  1  0.439  0.000  0.725  1.0
  N  N18  1  0.725  0.439  0.000  1.0
  N  N19  1  0.275  0.275  0.714  1.0
  N  N20  1  0.714  0.275  0.275  1.0
  N  N21  1  0.000  0.439  0.725  1.0
  N  N22  1  0.439  0.725  0.000  1.0
[/CIF]
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The material described by Mg4P6N12S crystallizes in the cubic I-43m space group. Mg(1) is bonded to three equivalent N(1) and one S(1) atom to form MgSN3 tetrahedra that share corners with three equivalent Mg(1)SN3 tetrahedra and corners with six equivalent P(1)N4 tetrahedra. P(1) is bonded to four equivalent N(1) atoms to form PN4 tetrahedra that share corners with four equivalent Mg(1)SN3 tetrahedra and corners with four equivalent P(1)N4 tetrahedra. N(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent P(1) atoms. S(1) is bonded in a tetrahedral geometry to four equivalent Mg(1) atoms. is represented by the CIF card [CIF]
data_Mg4P6SN12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.226
_cell_length_b   7.226
_cell_length_c   7.226
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   290.463
_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  0.342  0.342  0.342  1.0
  Mg  Mg1  1  0.000  0.658  0.000  1.0
  Mg  Mg2  1  0.658  0.000  0.000  1.0
  Mg  Mg3  1  0.000  0.000  0.658  1.0
  P  P4  1  0.500  0.250  0.750  1.0
  P  P5  1  0.500  0.750  0.250  1.0
  P  P6  1  0.750  0.250  0.500  1.0
  P  P7  1  0.250  0.500  0.750  1.0
  P  P8  1  0.750  0.500  0.250  1.0
  P  P9  1  0.250  0.750  0.500  1.0
  S  S10  1  0.000  0.000  0.000  1.0
  N  N11  1  0.000  0.725  0.439  1.0
  N  N12  1  0.275  0.714  0.275  1.0
  N  N13  1  0.286  0.561  0.561  1.0
  N  N14  1  0.561  0.561  0.286  1.0
  N  N15  1  0.561  0.286  0.561  1.0
  N  N16  1  0.725  0.000  0.439  1.0
  N  N17  1  0.439  0.000  0.725  1.0
  N  N18  1  0.725  0.439  0.000  1.0
  N  N19  1  0.275  0.275  0.714  1.0
  N  N20  1  0.714  0.275  0.275  1.0
  N  N21  1  0.000  0.439  0.725  1.0
  N  N22  1  0.439  0.725  0.000  1.0
[/CIF]
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