The material described by Mn4P6N12S crystallizes in the tetragonal I-42m space group. The structure consists of a Mn4P6N12S framework. Mn(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second P site, P(2) is bonded in a tetrahedral geometry to four equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Mn(1), one P(1), and one S(1) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Mn(1), one P(1), and one P(2) atom. S(1) is bonded in a distorted tetrahedral geometry to four equivalent N(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn4P6SN12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.737
_cell_length_b   6.737
_cell_length_c   6.737
_cell_angle_alpha   76.105
_cell_angle_beta   67.671
_cell_angle_gamma   112.329
_symmetry_Int_Tables_number   1
_cell_volume   233.783
_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
  Mn  Mn0  1  0.208  0.216  0.784  1.0
  Mn  Mn1  1  0.792  0.009  0.991  1.0
  Mn  Mn2  1  0.000  0.784  0.009  1.0
  Mn  Mn3  1  0.000  0.991  0.216  1.0
  P  P4  1  0.580  0.531  0.469  1.0
  P  P5  1  0.420  0.951  0.049  1.0
  P  P6  1  0.000  0.469  0.951  1.0
  P  P7  1  0.000  0.049  0.531  1.0
  P  P8  1  0.500  0.500  0.000  1.0
  P  P9  1  0.500  0.000  0.500  1.0
  S  S10  1  0.000  0.500  0.500  1.0
  N  N11  1  0.285  0.473  0.527  1.0
  N  N12  1  0.481  0.466  0.771  1.0
  N  N13  1  0.481  0.229  0.534  1.0
  N  N14  1  0.715  0.189  0.811  1.0
  N  N15  1  0.519  0.748  0.015  1.0
  N  N16  1  0.519  0.985  0.252  1.0
  N  N17  1  0.000  0.527  0.189  1.0
  N  N18  1  0.763  0.534  0.985  1.0
  N  N19  1  0.237  0.771  0.748  1.0
  N  N20  1  0.000  0.811  0.473  1.0
  N  N21  1  0.237  0.252  0.229  1.0
  N  N22  1  0.763  0.015  0.466  1.0
[/CIF]
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The material described by Mn4P6N12S crystallizes in the tetragonal I-42m space group. The structure consists of a Mn4P6N12S framework. Mn(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second P site, P(2) is bonded in a tetrahedral geometry to four equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Mn(1), one P(1), and one S(1) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Mn(1), one P(1), and one P(2) atom. S(1) is bonded in a distorted tetrahedral geometry to four equivalent N(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn4P6SN12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.737
_cell_length_b   6.737
_cell_length_c   6.737
_cell_angle_alpha   76.105
_cell_angle_beta   67.671
_cell_angle_gamma   112.329
_symmetry_Int_Tables_number   1
_cell_volume   233.783
_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
  Mn  Mn0  1  0.208  0.216  0.784  1.0
  Mn  Mn1  1  0.792  0.009  0.991  1.0
  Mn  Mn2  1  0.000  0.784  0.009  1.0
  Mn  Mn3  1  0.000  0.991  0.216  1.0
  P  P4  1  0.580  0.531  0.469  1.0
  P  P5  1  0.420  0.951  0.049  1.0
  P  P6  1  0.000  0.469  0.951  1.0
  P  P7  1  0.000  0.049  0.531  1.0
  P  P8  1  0.500  0.500  0.000  1.0
  P  P9  1  0.500  0.000  0.500  1.0
  S  S10  1  0.000  0.500  0.500  1.0
  N  N11  1  0.285  0.473  0.527  1.0
  N  N12  1  0.481  0.466  0.771  1.0
  N  N13  1  0.481  0.229  0.534  1.0
  N  N14  1  0.715  0.189  0.811  1.0
  N  N15  1  0.519  0.748  0.015  1.0
  N  N16  1  0.519  0.985  0.252  1.0
  N  N17  1  0.000  0.527  0.189  1.0
  N  N18  1  0.763  0.534  0.985  1.0
  N  N19  1  0.237  0.771  0.748  1.0
  N  N20  1  0.000  0.811  0.473  1.0
  N  N21  1  0.237  0.252  0.229  1.0
  N  N22  1  0.763  0.015  0.466  1.0
[/CIF]
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