data_KMgZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgZrCu
_chemical_formula_sum   'K1 Mg1 Zr1 Cu1'
_cell_volume   92.51
_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  K1  1  0.59  0.59  0.59  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.79  0.79  0.79  1.0
  Cu  Cu0  1  0.38  0.38  0.38  1.0

data_KMgZrCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KMgZrCu
_chemical_formula_sum   'K3 Mg3 Zr3 Cu3'
_cell_volume   277.52
_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  0.41  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Zr  Zr2  3  0.0  0.0  0.21  1.0
  Cu  Cu3  3  0.0  0.0  0.62  1.0

K Mg Zr Cu
KMgZrCu crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted linear geometry to three equivalent Mg(1), one Zr(1), and four equivalent Cu(1) atoms. All K(1)-Mg(1) bond lengths are 3.08 Å. The K(1)-Zr(1) bond length is 2.55 Å. There is one shorter (2.55 Å) and three longer (3.34 Å) K(1)-Cu(1) bond lengths. Mg(1) is bonded in a 7-coordinate geometry to three equivalent K(1), one Zr(1), and three equivalent Cu(1) atoms. The Mg(1)-Zr(1) bond length is 2.55 Å. All Mg(1)-Cu(1) bond lengths are 3.00 Å. Zr(1) is bonded in a 1-coordinate geometry to one K(1), one Mg(1), and three equivalent Cu(1) atoms. All Zr(1)-Cu(1) bond lengths are 3.08 Å. Cu(1) is bonded in a 10-coordinate geometry to four equivalent K(1), three equivalent Mg(1), and three equivalent Zr(1) atoms.