The material described by Li3PS4 is Enargite-like structured and crystallizes in the tetragonal I-42m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent S(1) atoms to form LiS4 tetrahedra that share corners with four equivalent P(1)S4 tetrahedra and corners with eight equivalent Li(2)S4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent S(1) atoms to form LiS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra, corners with four equivalent Li(2)S4 tetrahedra, and corners with four equivalent P(1)S4 tetrahedra. P(1) is bonded to four equivalent S(1) atoms to form PS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra and corners with eight equivalent Li(2)S4 tetrahedra. S(1) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form corner-sharing SLi3P tetrahedra. is represented by the CIF card [CIF]
data_Li3PS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.591
_cell_length_b   5.591
_cell_length_c   6.455
_cell_angle_alpha   64.335
_cell_angle_beta   64.335
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.511
_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
  Li  Li0  1  0.500  0.500  0.000  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Li  Li2  1  0.250  0.750  0.500  1.0
  P  P3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.670  0.096  0.234  1.0
  S  S5  1  0.096  0.670  0.234  1.0
  S  S6  1  0.330  0.330  0.766  1.0
  S  S7  1  0.904  0.904  0.766  1.0
[/CIF]
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The material described by Li3PS4 is Enargite-like structured and crystallizes in the tetragonal I-42m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent S(1) atoms to form LiS4 tetrahedra that share corners with four equivalent P(1)S4 tetrahedra and corners with eight equivalent Li(2)S4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent S(1) atoms to form LiS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra, corners with four equivalent Li(2)S4 tetrahedra, and corners with four equivalent P(1)S4 tetrahedra. P(1) is bonded to four equivalent S(1) atoms to form PS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra and corners with eight equivalent Li(2)S4 tetrahedra. S(1) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form corner-sharing SLi3P tetrahedra. is represented by the CIF card [CIF]
data_Li3PS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.591
_cell_length_b   5.591
_cell_length_c   6.455
_cell_angle_alpha   64.335
_cell_angle_beta   64.335
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.511
_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
  Li  Li0  1  0.500  0.500  0.000  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Li  Li2  1  0.250  0.750  0.500  1.0
  P  P3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.670  0.096  0.234  1.0
  S  S5  1  0.096  0.670  0.234  1.0
  S  S6  1  0.330  0.330  0.766  1.0
  S  S7  1  0.904  0.904  0.766  1.0
[/CIF]
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