The material described by KGa3 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 15-coordinate geometry to one K(1), two equivalent K(2), two equivalent Ga(3), four equivalent Ga(1), and six equivalent Ga(2) atoms. In the second K site, K(2) is bonded in a 16-coordinate geometry to four equivalent K(1), four equivalent Ga(1), and eight equivalent Ga(2) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to one K(2), two equivalent K(1), three equivalent Ga(1), and three equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to two equivalent K(2), three equivalent K(1), one Ga(2), one Ga(3), and three equivalent Ga(1) atoms. In the third Ga site, Ga(3) is bonded in a distorted body-centered cubic geometry to four equivalent K(1) and four equivalent Ga(2) atoms. is represented by the CIF card [CIF]
data_KGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.233
_cell_length_b   6.233
_cell_length_c   8.575
_cell_angle_alpha   111.311
_cell_angle_beta   111.311
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   285.754
_cell_formula_units_Z   3
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
  K  K0  1  0.127  0.627  0.253  1.0
  K  K1  1  0.373  0.873  0.747  1.0
  K  K2  1  0.000  0.000  0.000  1.0
  Ga  Ga3  1  0.778  0.984  0.556  1.0
  Ga  Ga4  1  0.016  0.222  0.444  1.0
  Ga  Ga5  1  0.698  0.392  0.784  1.0
  Ga  Ga6  1  0.608  0.302  0.216  1.0
  Ga  Ga7  1  0.608  0.914  0.216  1.0
  Ga  Ga8  1  0.086  0.392  0.784  1.0
  Ga  Ga9  1  0.778  0.572  0.556  1.0
  Ga  Ga10  1  0.428  0.222  0.444  1.0
  Ga  Ga11  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by KGa3 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 15-coordinate geometry to one K(1), two equivalent K(2), two equivalent Ga(3), four equivalent Ga(1), and six equivalent Ga(2) atoms. In the second K site, K(2) is bonded in a 16-coordinate geometry to four equivalent K(1), four equivalent Ga(1), and eight equivalent Ga(2) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to one K(2), two equivalent K(1), three equivalent Ga(1), and three equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to two equivalent K(2), three equivalent K(1), one Ga(2), one Ga(3), and three equivalent Ga(1) atoms. In the third Ga site, Ga(3) is bonded in a distorted body-centered cubic geometry to four equivalent K(1) and four equivalent Ga(2) atoms. is represented by the CIF card [CIF]
data_KGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.233
_cell_length_b   6.233
_cell_length_c   8.575
_cell_angle_alpha   111.311
_cell_angle_beta   111.311
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   285.754
_cell_formula_units_Z   3
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
  K  K0  1  0.127  0.627  0.253  1.0
  K  K1  1  0.373  0.873  0.747  1.0
  K  K2  1  0.000  0.000  0.000  1.0
  Ga  Ga3  1  0.778  0.984  0.556  1.0
  Ga  Ga4  1  0.016  0.222  0.444  1.0
  Ga  Ga5  1  0.698  0.392  0.784  1.0
  Ga  Ga6  1  0.608  0.302  0.216  1.0
  Ga  Ga7  1  0.608  0.914  0.216  1.0
  Ga  Ga8  1  0.086  0.392  0.784  1.0
  Ga  Ga9  1  0.778  0.572  0.556  1.0
  Ga  Ga10  1  0.428  0.222  0.444  1.0
  Ga  Ga11  1  0.500  0.500  0.000  1.0
[/CIF]
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