The material described by CrGa7P8 is Chalcopyrite-like structured and crystallizes in the tetragonal P-42m space group. Cr(1) is bonded to four equivalent P(1) atoms to form CrP4 tetrahedra that share corners with four equivalent Ga(1)P4 tetrahedra and corners with eight equivalent Ga(4)P4 tetrahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent P(1) atoms to form GaP4 tetrahedra that share corners with four equivalent Cr(1)P4 tetrahedra and corners with eight equivalent Ga(4)P4 tetrahedra. In the second Ga site, Ga(2,3) is bonded to four equivalent P(2) atoms to form corner-sharing GaP4 tetrahedra. In the third Ga site, Ga(4) is bonded to two equivalent P(1) and two equivalent P(2) atoms to form GaP4 tetrahedra that share corners with two equivalent Cr(1)P4 tetrahedra; corners with two equivalent Ga(1)P4 tetrahedra; corners with four equivalent Ga(2,3)P4 tetrahedra; and corners with four equivalent Ga(4)P4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one Cr(1), one Ga(1), and two equivalent Ga(4) atoms to form PCrGa3 tetrahedra that share corners with four equivalent P(2)Ga4 tetrahedra and corners with eight equivalent P(1)CrGa3 tetrahedra. In the second P site, P(2) is bonded to two equivalent Ga(2,3) and two equivalent Ga(4) atoms to form PGa4 tetrahedra that share corners with four equivalent P(1)CrGa3 tetrahedra and corners with eight equivalent P(2)Ga4 tetrahedra. is represented by the CIF card [CIF]
data_CrGa7P8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.486
_cell_length_b   5.486
_cell_length_c   10.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   330.732
_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
  Cr  Cr0  1  0.000  0.000  0.000  1.0
  Ga  Ga1  1  0.500  0.500  0.000  1.0
  Ga  Ga2  1  0.500  0.500  0.500  1.0
  Ga  Ga3  1  0.000  0.000  0.500  1.0
  Ga  Ga4  1  0.500  0.000  0.750  1.0
  Ga  Ga5  1  0.000  0.500  0.250  1.0
  Ga  Ga6  1  0.500  0.000  0.250  1.0
  Ga  Ga7  1  0.000  0.500  0.750  1.0
  P  P8  1  0.753  0.247  0.876  1.0
  P  P9  1  0.247  0.753  0.876  1.0
  P  P10  1  0.753  0.753  0.124  1.0
  P  P11  1  0.247  0.247  0.124  1.0
  P  P12  1  0.750  0.250  0.375  1.0
  P  P13  1  0.250  0.750  0.375  1.0
  P  P14  1  0.750  0.750  0.625  1.0
  P  P15  1  0.250  0.250  0.625  1.0
[/CIF]
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The material described by CrGa7P8 is Chalcopyrite-like structured and crystallizes in the tetragonal P-42m space group. Cr(1) is bonded to four equivalent P(1) atoms to form CrP4 tetrahedra that share corners with four equivalent Ga(1)P4 tetrahedra and corners with eight equivalent Ga(4)P4 tetrahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent P(1) atoms to form GaP4 tetrahedra that share corners with four equivalent Cr(1)P4 tetrahedra and corners with eight equivalent Ga(4)P4 tetrahedra. In the second Ga site, Ga(2,3) is bonded to four equivalent P(2) atoms to form corner-sharing GaP4 tetrahedra. In the third Ga site, Ga(4) is bonded to two equivalent P(1) and two equivalent P(2) atoms to form GaP4 tetrahedra that share corners with two equivalent Cr(1)P4 tetrahedra; corners with two equivalent Ga(1)P4 tetrahedra; corners with four equivalent Ga(2,3)P4 tetrahedra; and corners with four equivalent Ga(4)P4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one Cr(1), one Ga(1), and two equivalent Ga(4) atoms to form PCrGa3 tetrahedra that share corners with four equivalent P(2)Ga4 tetrahedra and corners with eight equivalent P(1)CrGa3 tetrahedra. In the second P site, P(2) is bonded to two equivalent Ga(2,3) and two equivalent Ga(4) atoms to form PGa4 tetrahedra that share corners with four equivalent P(1)CrGa3 tetrahedra and corners with eight equivalent P(2)Ga4 tetrahedra. is represented by the CIF card [CIF]
data_CrGa7P8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.486
_cell_length_b   5.486
_cell_length_c   10.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   330.732
_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
  Cr  Cr0  1  0.000  0.000  0.000  1.0
  Ga  Ga1  1  0.500  0.500  0.000  1.0
  Ga  Ga2  1  0.500  0.500  0.500  1.0
  Ga  Ga3  1  0.000  0.000  0.500  1.0
  Ga  Ga4  1  0.500  0.000  0.750  1.0
  Ga  Ga5  1  0.000  0.500  0.250  1.0
  Ga  Ga6  1  0.500  0.000  0.250  1.0
  Ga  Ga7  1  0.000  0.500  0.750  1.0
  P  P8  1  0.753  0.247  0.876  1.0
  P  P9  1  0.247  0.753  0.876  1.0
  P  P10  1  0.753  0.753  0.124  1.0
  P  P11  1  0.247  0.247  0.124  1.0
  P  P12  1  0.750  0.250  0.375  1.0
  P  P13  1  0.250  0.750  0.375  1.0
  P  P14  1  0.750  0.750  0.625  1.0
  P  P15  1  0.250  0.250  0.625  1.0
[/CIF]
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