data_KBaMgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaMgBi
_chemical_formula_sum   'K1 Ba1 Mg1 Bi1'
_cell_volume   156.14
_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  0.41  0.41  0.41  1.0
  Ba  Ba0  1  0.27  0.27  0.27  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.14  0.14  0.14  1.0

data_KBaMgBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   14.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBaMgBi
_chemical_formula_sum   'K3 Ba3 Mg3 Bi3'
_cell_volume   468.41
_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  0.59  1.0
  Ba  Ba1  3  0.0  0.0  0.73  1.0
  Mg  Mg2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.86  1.0

K Ba Mg Bi
KBaMgBi crystallizes in the trigonal R3m space group. K(1) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Bi(1) atoms. The K(1)-Ba(1) bond length is 2.03 Å. All K(1)-Bi(1) bond lengths are 3.60 Å. Ba(1) is bonded in a 1-coordinate geometry to one K(1) and one Bi(1) atom. The Ba(1)-Bi(1) bond length is 2.03 Å. Mg(1) is bonded in a single-bond geometry to one Bi(1) atom. The Mg(1)-Bi(1) bond length is 2.03 Å. Bi(1) is bonded in a distorted linear geometry to three equivalent K(1), one Ba(1), and one Mg(1) atom.