data_KCaZrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaZrGa
_chemical_formula_sum   'K1 Ca1 Zr1 Ga1'
_cell_volume   165.47
_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  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.54  0.54  0.54  1.0
  Zr  Zr3  1  0.36  0.36  0.36  1.0
  Ga  Ga1  1  0.18  0.18  0.18  1.0

data_KCaZrGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   15.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCaZrGa
_chemical_formula_sum   'K3 Ca3 Zr3 Ga3'
_cell_volume   496.4
_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  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.46  1.0
  Zr  Zr2  3  0.0  0.0  0.64  1.0
  Ga  Ga3  3  0.0  0.0  0.82  1.0

K Ca Zr Ga
K Ca Zr Ga 0 3 o o o 1 2 o o o 2 3 o o o 
KCaZrGa crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to three equivalent Zr(1) and one Ga(1) atom. All K(1)-Zr(1) bond lengths are 3.58 Å. The K(1)-Ga(1) bond length is 2.70 Å. Ca(1) is bonded in a 4-coordinate geometry to one Zr(1) and three equivalent Ga(1) atoms. The Ca(1)-Zr(1) bond length is 2.70 Å. All Ca(1)-Ga(1) bond lengths are 3.58 Å. Zr(1) is bonded to three equivalent K(1), one Ca(1), and one Ga(1) atom to form distorted ZrK3CaGa trigonal bipyramids that share corners with six equivalent Zr(1)K3CaGa trigonal bipyramids and edges with three equivalent Ga(1)KCa3Zr trigonal bipyramids. The Zr(1)-Ga(1) bond length is 2.70 Å. Ga(1) is bonded to one K(1), three equivalent Ca(1), and one Zr(1) atom to form distorted GaKCa3Zr trigonal bipyramids that share corners with six equivalent Ga(1)KCa3Zr trigonal bipyramids and edges with three equivalent Zr(1)K3CaGa trigonal bipyramids.