data_KMg2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39
_cell_length_b   8.39
_cell_length_c   8.39
_cell_angle_alpha   158.95
_cell_angle_beta   147.99
_cell_angle_gamma   38.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Fe
_chemical_formula_sum   'K1 Mg2 Fe1'
_cell_volume   112.17
_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  0.0  0.0  0.78  1.0
  Mg  Mg2  1  0.0  0.31  0.66  1.0
  Mg  Mg3  1  0.0  0.0  0.53  1.0
  Fe  Fe0  1  0.53  0.0  0.68  1.0

data_KMg2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.62
_cell_length_c   8.39
_cell_angle_alpha   106.0
_cell_angle_beta   100.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Fe
_chemical_formula_sum   'K1 Mg2 Fe1'
_cell_volume   112.17
_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  0.0  0.78  0.78  1.0
  Mg  Mg1  1  0.0  0.53  0.53  1.0
  Mg  Mg2  1  0.69  0.35  0.35  1.0
  Fe  Fe3  1  0.0  0.68  0.15  1.0

K Mg Mg Fe
K Mg Mg Fe 0 2 o o o 0 3 - o o 1 2 o o o 1 3 o + + 1 3 o o o 1 3 - + o 1 3 - o - 2 3 o o o 3 3 o + + 
KMg2Fe crystallizes in the triclinic P1 space group. K(1) is bonded in a 2-coordinate geometry to one Mg(2) and one Fe(1) atom. The K(1)-Mg(2) bond length is 2.12 Å. The K(1)-Fe(1) bond length is 3.24 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to one Mg(2) and three equivalent Fe(1) atoms. The Mg(1)-Mg(2) bond length is 1.65 Å. There are a spread of Mg(1)-Fe(1) bond distances ranging from 2.84-3.30 Å. In the second Mg site, Mg(2) is bonded in a distorted bent 150 degrees geometry to one K(1) and one Mg(1) atom. Fe(1) is bonded in a 4-coordinate geometry to one K(1) and three equivalent Mg(1) atoms.