The compound described by LiGaS2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form LiS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra and corners with eight equivalent Ga(1)S4 tetrahedra. Ga(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form GaS4 tetrahedra that share corners with four equivalent Ga(1)S4 tetrahedra and corners with eight equivalent Li(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1) and two equivalent Ga(1) atoms to form corner-sharing SLi2Ga2 tetrahedra. In the second S site, S(2) is bonded to two equivalent Li(1) and two equivalent Ga(1) atoms to form corner-sharing SLi2Ga2 tetrahedra. is represented by the CIF card [CIF]
data_LiGaS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.240
_cell_length_b   6.531
_cell_length_c   7.849
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   319.854
_cell_formula_units_Z   4
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  0.619  0.586  0.123  1.0
  Li  Li1  1  0.119  0.914  0.623  1.0
  Li  Li2  1  0.619  0.086  0.377  1.0
  Li  Li3  1  0.119  0.414  0.877  1.0
  Ga  Ga4  1  0.622  0.574  0.626  1.0
  Ga  Ga5  1  0.122  0.426  0.374  1.0
  Ga  Ga6  1  0.122  0.926  0.126  1.0
  Ga  Ga7  1  0.622  0.074  0.874  1.0
  S  S8  1  0.988  0.067  0.883  1.0
  S  S9  1  0.988  0.567  0.617  1.0
  S  S10  1  0.488  0.933  0.117  1.0
  S  S11  1  0.488  0.433  0.383  1.0
  S  S12  1  0.507  0.906  0.636  1.0
  S  S13  1  0.007  0.094  0.364  1.0
  S  S14  1  0.007  0.594  0.136  1.0
  S  S15  1  0.507  0.406  0.864  1.0
[/CIF]
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The compound described by LiGaS2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form LiS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra and corners with eight equivalent Ga(1)S4 tetrahedra. Ga(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form GaS4 tetrahedra that share corners with four equivalent Ga(1)S4 tetrahedra and corners with eight equivalent Li(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1) and two equivalent Ga(1) atoms to form corner-sharing SLi2Ga2 tetrahedra. In the second S site, S(2) is bonded to two equivalent Li(1) and two equivalent Ga(1) atoms to form corner-sharing SLi2Ga2 tetrahedra. is represented by the CIF card [CIF]
data_LiGaS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.240
_cell_length_b   6.531
_cell_length_c   7.849
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   319.854
_cell_formula_units_Z   4
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  0.619  0.586  0.123  1.0
  Li  Li1  1  0.119  0.914  0.623  1.0
  Li  Li2  1  0.619  0.086  0.377  1.0
  Li  Li3  1  0.119  0.414  0.877  1.0
  Ga  Ga4  1  0.622  0.574  0.626  1.0
  Ga  Ga5  1  0.122  0.426  0.374  1.0
  Ga  Ga6  1  0.122  0.926  0.126  1.0
  Ga  Ga7  1  0.622  0.074  0.874  1.0
  S  S8  1  0.988  0.067  0.883  1.0
  S  S9  1  0.988  0.567  0.617  1.0
  S  S10  1  0.488  0.933  0.117  1.0
  S  S11  1  0.488  0.433  0.383  1.0
  S  S12  1  0.507  0.906  0.636  1.0
  S  S13  1  0.007  0.094  0.364  1.0
  S  S14  1  0.007  0.594  0.136  1.0
  S  S15  1  0.507  0.406  0.864  1.0
[/CIF]
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