data_KMgTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   5.15
_cell_length_c   7.43
_cell_angle_alpha   90.0
_cell_angle_beta   97.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgTi2
_chemical_formula_sum   'K1 Mg1 Ti2'
_cell_volume   110.56
_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  0.0  0.68  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.99  0.57  0.04  1.0
  Ti  Ti3  1  0.01  0.57  0.33  1.0

data_KMgTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.15
_cell_length_c   7.43
_cell_angle_alpha   90.0
_cell_angle_beta   97.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgTi2
_chemical_formula_sum   'K1 Mg1 Ti2'
_cell_volume   110.56
_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  0.0  0.68  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.01  0.57  0.33  1.0
  Ti  Ti3  1  0.99  0.57  0.04  1.0

K Mg Ti Ti
K Mg Ti Ti 0 1 o o + 1 2 - - o 2 3 + o o 
KMgTi2 crystallizes in the triclinic P1 space group. K(1) is bonded in a distorted single-bond geometry to one Mg(1) and two equivalent Ti(2) atoms. The K(1)-Mg(1) bond length is 2.34 Å. There is one shorter (3.44 Å) and one longer (3.97 Å) K(1)-Ti(2) bond length. Mg(1) is bonded in a 2-coordinate geometry to one K(1), one Ti(2), and two equivalent Ti(1) atoms. The Mg(1)-Ti(2) bond length is 3.27 Å. There is one shorter (2.21 Å) and one longer (2.97 Å) Mg(1)-Ti(1) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one Ti(2) atom. The Ti(1)-Ti(2) bond length is 2.12 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent K(1), one Mg(1), one Ti(1), and two equivalent Ti(2) atoms. Both Ti(2)-Ti(2) bond lengths are 2.91 Å.