The compound described by Fe4P6N12S crystallizes in the tetragonal I-42m space group. The structure consists of a Fe4P6N12S framework. Fe(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 Fe(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 Fe(1), one P(1), and one P(2) atom. S(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms. is represented by the CIF card [CIF]
data_Fe4P6SN12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.709
_cell_length_b   6.709
_cell_length_c   6.709
_cell_angle_alpha   76.346
_cell_angle_beta   67.544
_cell_angle_gamma   112.456
_symmetry_Int_Tables_number   1
_cell_volume   230.734
_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
  Fe  Fe0  1  0.207  0.219  0.781  1.0
  Fe  Fe1  1  0.793  0.012  0.988  1.0
  Fe  Fe2  1  0.000  0.781  0.012  1.0
  Fe  Fe3  1  0.000  0.988  0.219  1.0
  P  P4  1  0.592  0.529  0.471  1.0
  P  P5  1  0.408  0.937  0.063  1.0
  P  P6  1  0.000  0.471  0.937  1.0
  P  P7  1  0.000  0.063  0.529  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  0.300  0.482  0.518  1.0
  N  N12  1  0.485  0.466  0.771  1.0
  N  N13  1  0.485  0.229  0.534  1.0
  N  N14  1  0.700  0.182  0.818  1.0
  N  N15  1  0.515  0.745  0.019  1.0
  N  N16  1  0.515  0.981  0.255  1.0
  N  N17  1  0.000  0.518  0.182  1.0
  N  N18  1  0.764  0.534  0.981  1.0
  N  N19  1  0.236  0.771  0.745  1.0
  N  N20  1  0.000  0.818  0.482  1.0
  N  N21  1  0.236  0.255  0.229  1.0
  N  N22  1  0.764  0.019  0.466  1.0
[/CIF]
.
The compound described by Fe4P6N12S crystallizes in the tetragonal I-42m space group. The structure consists of a Fe4P6N12S framework. Fe(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 Fe(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 Fe(1), one P(1), and one P(2) atom. S(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms. is represented by the CIF card [CIF]
data_Fe4P6SN12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.709
_cell_length_b   6.709
_cell_length_c   6.709
_cell_angle_alpha   76.346
_cell_angle_beta   67.544
_cell_angle_gamma   112.456
_symmetry_Int_Tables_number   1
_cell_volume   230.734
_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
  Fe  Fe0  1  0.207  0.219  0.781  1.0
  Fe  Fe1  1  0.793  0.012  0.988  1.0
  Fe  Fe2  1  0.000  0.781  0.012  1.0
  Fe  Fe3  1  0.000  0.988  0.219  1.0
  P  P4  1  0.592  0.529  0.471  1.0
  P  P5  1  0.408  0.937  0.063  1.0
  P  P6  1  0.000  0.471  0.937  1.0
  P  P7  1  0.000  0.063  0.529  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  0.300  0.482  0.518  1.0
  N  N12  1  0.485  0.466  0.771  1.0
  N  N13  1  0.485  0.229  0.534  1.0
  N  N14  1  0.700  0.182  0.818  1.0
  N  N15  1  0.515  0.745  0.019  1.0
  N  N16  1  0.515  0.981  0.255  1.0
  N  N17  1  0.000  0.518  0.182  1.0
  N  N18  1  0.764  0.534  0.981  1.0
  N  N19  1  0.236  0.771  0.745  1.0
  N  N20  1  0.000  0.818  0.482  1.0
  N  N21  1  0.236  0.255  0.229  1.0
  N  N22  1  0.764  0.019  0.466  1.0
[/CIF]
.