data_KMg4Si
_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   KMg4Si
_chemical_formula_sum   'K1 Mg4 Si1'
_cell_volume   156.0
_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  K0  1  0.14  0.14  0.14  1.0
  Mg  Mg1  1  0.19  0.19  0.35  1.0
  Mg  Mg2  1  0.19  0.35  0.19  1.0
  Mg  Mg3  1  0.35  0.19  0.19  1.0
  Mg  Mg4  1  0.35  0.35  0.35  1.0
  Si  Si5  1  0.0  0.0  0.0  1.0

data_KMg4Si
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   14.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KMg4Si
_chemical_formula_sum   'K3 Mg12 Si3'
_cell_volume   468.0
_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  0.86  1.0
  Mg  Mg1  9  0.05  0.1  0.75  1.0
  Mg  Mg2  3  0.0  0.0  0.65  1.0
  Si  Si3  3  0.0  0.0  0.0  1.0

K Mg Mg Mg Mg Si
KMg4Si crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to three equivalent Mg(1), three equivalent Mg(2), and one Si(1) atom. All K(1)-Mg(1) bond lengths are 1.72 Å. All K(1)-Mg(2) bond lengths are 3.91 Å. The K(1)-Si(1) bond length is 2.02 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one K(1), one Mg(2), two equivalent Mg(1), and one Si(1) atom. The Mg(1)-Mg(2) bond length is 1.63 Å. Both Mg(1)-Mg(1) bond lengths are 0.94 Å. The Mg(1)-Si(1) bond length is 3.21 Å. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to three equivalent K(1) and three equivalent Mg(1) atoms. Si(1) is bonded in a single-bond geometry to one K(1) and three equivalent Mg(1) atoms.