The structure described by CsGa3 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 16-coordinate geometry to four equivalent Cs(2), four equivalent Ga(1), and eight equivalent Ga(2) atoms. In the second Cs site, Cs(2) is bonded in a 19-coordinate geometry to one Cs(2), two equivalent Cs(1), two equivalent Ga(3), six equivalent Ga(2), and eight equivalent Ga(1) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to one Cs(1), four equivalent Cs(2), 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 Cs(1), three equivalent Cs(2), one Ga(2), one Ga(3), and three equivalent Ga(1) atoms. In the third Ga site, Ga(3) is bonded in a body-centered cubic geometry to four equivalent Cs(2) and four equivalent Ga(2) atoms. is represented by the CIF card [CIF]
data_CsGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.404
_cell_length_b   6.404
_cell_length_c   8.871
_cell_angle_alpha   111.160
_cell_angle_beta   111.160
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   312.826
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Cs  Cs1  1  0.128  0.628  0.256  1.0
  Cs  Cs2  1  0.372  0.872  0.744  1.0
  Ga  Ga3  1  0.775  0.565  0.550  1.0
  Ga  Ga4  1  0.081  0.389  0.778  1.0
  Ga  Ga5  1  0.697  0.389  0.778  1.0
  Ga  Ga6  1  0.775  0.984  0.550  1.0
  Ga  Ga7  1  0.016  0.225  0.450  1.0
  Ga  Ga8  1  0.435  0.225  0.450  1.0
  Ga  Ga9  1  0.611  0.303  0.222  1.0
  Ga  Ga10  1  0.611  0.919  0.222  1.0
  Ga  Ga11  1  0.500  0.500  0.000  1.0
[/CIF]
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The structure described by CsGa3 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 16-coordinate geometry to four equivalent Cs(2), four equivalent Ga(1), and eight equivalent Ga(2) atoms. In the second Cs site, Cs(2) is bonded in a 19-coordinate geometry to one Cs(2), two equivalent Cs(1), two equivalent Ga(3), six equivalent Ga(2), and eight equivalent Ga(1) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to one Cs(1), four equivalent Cs(2), 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 Cs(1), three equivalent Cs(2), one Ga(2), one Ga(3), and three equivalent Ga(1) atoms. In the third Ga site, Ga(3) is bonded in a body-centered cubic geometry to four equivalent Cs(2) and four equivalent Ga(2) atoms. is represented by the CIF card [CIF]
data_CsGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.404
_cell_length_b   6.404
_cell_length_c   8.871
_cell_angle_alpha   111.160
_cell_angle_beta   111.160
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   312.826
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Cs  Cs1  1  0.128  0.628  0.256  1.0
  Cs  Cs2  1  0.372  0.872  0.744  1.0
  Ga  Ga3  1  0.775  0.565  0.550  1.0
  Ga  Ga4  1  0.081  0.389  0.778  1.0
  Ga  Ga5  1  0.697  0.389  0.778  1.0
  Ga  Ga6  1  0.775  0.984  0.550  1.0
  Ga  Ga7  1  0.016  0.225  0.450  1.0
  Ga  Ga8  1  0.435  0.225  0.450  1.0
  Ga  Ga9  1  0.611  0.303  0.222  1.0
  Ga  Ga10  1  0.611  0.919  0.222  1.0
  Ga  Ga11  1  0.500  0.500  0.000  1.0
[/CIF]
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