The structure described by Co4P6N12S crystallizes in the tetragonal I-42m space group. The structure consists of a Co4P6N12S framework. Co(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 Co(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 Co(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 Crystallographic Information File (CIF) [CIF]
data_Co4P6SN12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.666
_cell_length_b   6.666
_cell_length_c   6.666
_cell_angle_alpha   76.557
_cell_angle_beta   67.433
_cell_angle_gamma   112.567
_symmetry_Int_Tables_number   1
_cell_volume   226.140
_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
  Co  Co0  1  0.206  0.227  0.773  1.0
  Co  Co1  1  0.794  0.021  0.979  1.0
  Co  Co2  1  0.000  0.773  0.021  1.0
  Co  Co3  1  0.000  0.979  0.227  1.0
  P  P4  1  0.595  0.535  0.465  1.0
  P  P5  1  0.405  0.940  0.060  1.0
  P  P6  1  0.000  0.465  0.940  1.0
  P  P7  1  0.000  0.060  0.535  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  0.309  0.499  0.501  1.0
  N  N12  1  0.482  0.472  0.767  1.0
  N  N13  1  0.482  0.233  0.528  1.0
  N  N14  1  0.691  0.190  0.810  1.0
  N  N15  1  0.518  0.751  0.011  1.0
  N  N16  1  0.518  0.989  0.249  1.0
  N  N17  1  0.000  0.501  0.190  1.0
  N  N18  1  0.761  0.528  0.989  1.0
  N  N19  1  0.239  0.767  0.751  1.0
  N  N20  1  0.000  0.810  0.499  1.0
  N  N21  1  0.239  0.249  0.233  1.0
  N  N22  1  0.761  0.011  0.472  1.0
[/CIF]
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The structure described by Co4P6N12S crystallizes in the tetragonal I-42m space group. The structure consists of a Co4P6N12S framework. Co(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 Co(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 Co(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 Crystallographic Information File (CIF) [CIF]
data_Co4P6SN12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.666
_cell_length_b   6.666
_cell_length_c   6.666
_cell_angle_alpha   76.557
_cell_angle_beta   67.433
_cell_angle_gamma   112.567
_symmetry_Int_Tables_number   1
_cell_volume   226.140
_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
  Co  Co0  1  0.206  0.227  0.773  1.0
  Co  Co1  1  0.794  0.021  0.979  1.0
  Co  Co2  1  0.000  0.773  0.021  1.0
  Co  Co3  1  0.000  0.979  0.227  1.0
  P  P4  1  0.595  0.535  0.465  1.0
  P  P5  1  0.405  0.940  0.060  1.0
  P  P6  1  0.000  0.465  0.940  1.0
  P  P7  1  0.000  0.060  0.535  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  0.309  0.499  0.501  1.0
  N  N12  1  0.482  0.472  0.767  1.0
  N  N13  1  0.482  0.233  0.528  1.0
  N  N14  1  0.691  0.190  0.810  1.0
  N  N15  1  0.518  0.751  0.011  1.0
  N  N16  1  0.518  0.989  0.249  1.0
  N  N17  1  0.000  0.501  0.190  1.0
  N  N18  1  0.761  0.528  0.989  1.0
  N  N19  1  0.239  0.767  0.751  1.0
  N  N20  1  0.000  0.810  0.499  1.0
  N  N21  1  0.239  0.249  0.233  1.0
  N  N22  1  0.761  0.011  0.472  1.0
[/CIF]
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