data_KMgCrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgCrGa
_chemical_formula_sum   'K1 Mg1 Cr1 Ga1'
_cell_volume   96.73
_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
  K  K2  1  0.82  0.82  0.82  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.47  0.47  0.47  1.0
  Ga  Ga1  1  0.64  0.64  0.64  1.0

data_KMgCrGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KMgCrGa
_chemical_formula_sum   'K3 Mg3 Cr3 Ga3'
_cell_volume   290.19
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.18  1.0
  Mg  Mg1  3  0.0  0.0  1.0  1.0
  Cr  Cr2  3  0.0  0.0  0.53  1.0
  Ga  Ga3  3  0.0  0.0  0.36  1.0

K Mg Cr Ga
K Mg Cr Ga 0 3 o o o 0 1 + + + 2 3 o o o 
KMgCrGa crystallizes in the trigonal R3m space group. K(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Cr(1), and one Ga(1) atom. The K(1)-Mg(1) bond length is 2.25 Å. All K(1)-Cr(1) bond lengths are 2.99 Å. The K(1)-Ga(1) bond length is 2.25 Å. Mg(1) is bonded in a 1-coordinate geometry to one K(1) and three equivalent Ga(1) atoms. All Mg(1)-Ga(1) bond lengths are 2.99 Å. Cr(1) is bonded to three equivalent K(1) and one Ga(1) atom to form distorted corner-sharing CrK3Ga trigonal pyramids. The Cr(1)-Ga(1) bond length is 2.25 Å. Ga(1) is bonded in a 5-coordinate geometry to one K(1), three equivalent Mg(1), and one Cr(1) atom.