The compound described by Ag3PS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form AgS4 tetrahedra that share corners with four equivalent Ag(1)S4 tetrahedra, corners with four equivalent Ag(2)S4 tetrahedra, and corners with four equivalent P(1)S4 tetrahedra. In the second Ag site, Ag(2) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form AgS4 tetrahedra that share corners with four equivalent P(1)S4 tetrahedra and corners with eight equivalent Ag(1)S4 tetrahedra. P(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form PS4 tetrahedra that share corners with four equivalent Ag(2)S4 tetrahedra and corners with eight equivalent Ag(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ag(2), two equivalent Ag(1), and one P(1) atom to form corner-sharing SAg3P tetrahedra. In the second S site, S(2) is bonded to one Ag(2), two equivalent Ag(1), and one P(1) atom to form corner-sharing SAg3P tetrahedra. In the third S site, S(3) is bonded to one Ag(2), two equivalent Ag(1), and one P(1) atom to form distorted corner-sharing SAg3P trigonal pyramids. is represented by the CIF card [CIF]
data_Ag3PS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.570
_cell_length_b   6.839
_cell_length_c   7.651
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   343.795
_cell_formula_units_Z   2
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
  Ag  Ag0  1  0.927  0.808  0.734  1.0
  Ag  Ag1  1  0.427  0.192  0.766  1.0
  Ag  Ag2  1  0.427  0.192  0.234  1.0
  Ag  Ag3  1  0.927  0.808  0.266  1.0
  Ag  Ag4  1  0.393  0.639  0.500  1.0
  Ag  Ag5  1  0.893  0.361  0.000  1.0
  P  P6  1  0.403  0.689  0.000  1.0
  P  P7  1  0.903  0.311  0.500  1.0
  S  S8  1  0.303  0.835  0.221  1.0
  S  S9  1  0.803  0.165  0.279  1.0
  S  S10  1  0.782  0.588  0.500  1.0
  S  S11  1  0.282  0.412  0.000  1.0
  S  S12  1  0.803  0.165  0.721  1.0
  S  S13  1  0.303  0.835  0.779  1.0
  S  S14  1  0.714  0.692  0.000  1.0
  S  S15  1  0.214  0.308  0.500  1.0
[/CIF]
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The compound described by Ag3PS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form AgS4 tetrahedra that share corners with four equivalent Ag(1)S4 tetrahedra, corners with four equivalent Ag(2)S4 tetrahedra, and corners with four equivalent P(1)S4 tetrahedra. In the second Ag site, Ag(2) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form AgS4 tetrahedra that share corners with four equivalent P(1)S4 tetrahedra and corners with eight equivalent Ag(1)S4 tetrahedra. P(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form PS4 tetrahedra that share corners with four equivalent Ag(2)S4 tetrahedra and corners with eight equivalent Ag(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ag(2), two equivalent Ag(1), and one P(1) atom to form corner-sharing SAg3P tetrahedra. In the second S site, S(2) is bonded to one Ag(2), two equivalent Ag(1), and one P(1) atom to form corner-sharing SAg3P tetrahedra. In the third S site, S(3) is bonded to one Ag(2), two equivalent Ag(1), and one P(1) atom to form distorted corner-sharing SAg3P trigonal pyramids. is represented by the CIF card [CIF]
data_Ag3PS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.570
_cell_length_b   6.839
_cell_length_c   7.651
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   343.795
_cell_formula_units_Z   2
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
  Ag  Ag0  1  0.927  0.808  0.734  1.0
  Ag  Ag1  1  0.427  0.192  0.766  1.0
  Ag  Ag2  1  0.427  0.192  0.234  1.0
  Ag  Ag3  1  0.927  0.808  0.266  1.0
  Ag  Ag4  1  0.393  0.639  0.500  1.0
  Ag  Ag5  1  0.893  0.361  0.000  1.0
  P  P6  1  0.403  0.689  0.000  1.0
  P  P7  1  0.903  0.311  0.500  1.0
  S  S8  1  0.303  0.835  0.221  1.0
  S  S9  1  0.803  0.165  0.279  1.0
  S  S10  1  0.782  0.588  0.500  1.0
  S  S11  1  0.282  0.412  0.000  1.0
  S  S12  1  0.803  0.165  0.721  1.0
  S  S13  1  0.303  0.835  0.779  1.0
  S  S14  1  0.714  0.692  0.000  1.0
  S  S15  1  0.214  0.308  0.500  1.0
[/CIF]
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