The crystal structure described by CrGa crystallizes in the trigonal R-3m space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent Cr(3) and six equivalent Ga(2) atoms to form CrCr6Ga6 cuboctahedra that share faces with two equivalent Ga(1)Cr12 cuboctahedra. In the second Cr site, Cr(2) is bonded in a 12-coordinate geometry to two equivalent Cr(2), three equivalent Cr(3), one Ga(1), two equivalent Ga(2), and four equivalent Ga(3) atoms. In the third Cr site, Cr(3) is bonded in a 12-coordinate geometry to one Cr(1), two equivalent Cr(3), three equivalent Cr(2), one Ga(1), two equivalent Ga(3), and three equivalent Ga(2) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to six equivalent Cr(2) and six equivalent Cr(3) atoms to form GaCr12 cuboctahedra that share faces with two equivalent Cr(1)Cr6Ga6 cuboctahedra. In the second Ga site, Ga(2) is bonded in a 11-coordinate geometry to one Cr(1), two equivalent Cr(2), three equivalent Cr(3), two equivalent Ga(3), and three equivalent Ga(2) atoms. In the third Ga site, Ga(3) is bonded in a 6-coordinate geometry to two equivalent Cr(3), four equivalent Cr(2), and two equivalent Ga(2) atoms. is represented by the CIF card [CIF]
data_CrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.791
_cell_length_b   7.791
_cell_length_c   7.791
_cell_angle_alpha   109.339
_cell_angle_beta   109.339
_cell_angle_gamma   109.339
_symmetry_Int_Tables_number   1
_cell_volume   365.826
_cell_formula_units_Z   13
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
  Cr  Cr0  1  0.500  0.500  0.500  1.0
  Cr  Cr1  1  0.854  0.198  0.198  1.0
  Cr  Cr2  1  0.198  0.854  0.198  1.0
  Cr  Cr3  1  0.198  0.198  0.854  1.0
  Cr  Cr4  1  0.146  0.802  0.802  1.0
  Cr  Cr5  1  0.802  0.146  0.802  1.0
  Cr  Cr6  1  0.802  0.802  0.146  1.0
  Cr  Cr7  1  0.394  0.177  0.177  1.0
  Cr  Cr8  1  0.177  0.394  0.177  1.0
  Cr  Cr9  1  0.177  0.177  0.394  1.0
  Cr  Cr10  1  0.606  0.823  0.823  1.0
  Cr  Cr11  1  0.823  0.606  0.823  1.0
  Cr  Cr12  1  0.823  0.823  0.606  1.0
  Ga  Ga13  1  0.000  0.000  0.000  1.0
  Ga  Ga14  1  0.192  0.543  0.543  1.0
  Ga  Ga15  1  0.543  0.192  0.543  1.0
  Ga  Ga16  1  0.543  0.543  0.192  1.0
  Ga  Ga17  1  0.808  0.457  0.457  1.0
  Ga  Ga18  1  0.457  0.808  0.457  1.0
  Ga  Ga19  1  0.457  0.457  0.808  1.0
  Ga  Ga20  1  0.115  0.500  0.885  1.0
  Ga  Ga21  1  0.885  0.115  0.500  1.0
  Ga  Ga22  1  0.500  0.885  0.115  1.0
  Ga  Ga23  1  0.885  0.500  0.115  1.0
  Ga  Ga24  1  0.115  0.885  0.500  1.0
  Ga  Ga25  1  0.500  0.115  0.885  1.0
[/CIF]
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The crystal structure described by CrGa crystallizes in the trigonal R-3m space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent Cr(3) and six equivalent Ga(2) atoms to form CrCr6Ga6 cuboctahedra that share faces with two equivalent Ga(1)Cr12 cuboctahedra. In the second Cr site, Cr(2) is bonded in a 12-coordinate geometry to two equivalent Cr(2), three equivalent Cr(3), one Ga(1), two equivalent Ga(2), and four equivalent Ga(3) atoms. In the third Cr site, Cr(3) is bonded in a 12-coordinate geometry to one Cr(1), two equivalent Cr(3), three equivalent Cr(2), one Ga(1), two equivalent Ga(3), and three equivalent Ga(2) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to six equivalent Cr(2) and six equivalent Cr(3) atoms to form GaCr12 cuboctahedra that share faces with two equivalent Cr(1)Cr6Ga6 cuboctahedra. In the second Ga site, Ga(2) is bonded in a 11-coordinate geometry to one Cr(1), two equivalent Cr(2), three equivalent Cr(3), two equivalent Ga(3), and three equivalent Ga(2) atoms. In the third Ga site, Ga(3) is bonded in a 6-coordinate geometry to two equivalent Cr(3), four equivalent Cr(2), and two equivalent Ga(2) atoms. is represented by the CIF card [CIF]
data_CrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.791
_cell_length_b   7.791
_cell_length_c   7.791
_cell_angle_alpha   109.339
_cell_angle_beta   109.339
_cell_angle_gamma   109.339
_symmetry_Int_Tables_number   1
_cell_volume   365.826
_cell_formula_units_Z   13
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
  Cr  Cr0  1  0.500  0.500  0.500  1.0
  Cr  Cr1  1  0.854  0.198  0.198  1.0
  Cr  Cr2  1  0.198  0.854  0.198  1.0
  Cr  Cr3  1  0.198  0.198  0.854  1.0
  Cr  Cr4  1  0.146  0.802  0.802  1.0
  Cr  Cr5  1  0.802  0.146  0.802  1.0
  Cr  Cr6  1  0.802  0.802  0.146  1.0
  Cr  Cr7  1  0.394  0.177  0.177  1.0
  Cr  Cr8  1  0.177  0.394  0.177  1.0
  Cr  Cr9  1  0.177  0.177  0.394  1.0
  Cr  Cr10  1  0.606  0.823  0.823  1.0
  Cr  Cr11  1  0.823  0.606  0.823  1.0
  Cr  Cr12  1  0.823  0.823  0.606  1.0
  Ga  Ga13  1  0.000  0.000  0.000  1.0
  Ga  Ga14  1  0.192  0.543  0.543  1.0
  Ga  Ga15  1  0.543  0.192  0.543  1.0
  Ga  Ga16  1  0.543  0.543  0.192  1.0
  Ga  Ga17  1  0.808  0.457  0.457  1.0
  Ga  Ga18  1  0.457  0.808  0.457  1.0
  Ga  Ga19  1  0.457  0.457  0.808  1.0
  Ga  Ga20  1  0.115  0.500  0.885  1.0
  Ga  Ga21  1  0.885  0.115  0.500  1.0
  Ga  Ga22  1  0.500  0.885  0.115  1.0
  Ga  Ga23  1  0.885  0.500  0.115  1.0
  Ga  Ga24  1  0.115  0.885  0.500  1.0
  Ga  Ga25  1  0.500  0.115  0.885  1.0
[/CIF]
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