data_MgTiCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   145.11
_cell_angle_beta   127.8
_cell_angle_gamma   64.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiCr2
_chemical_formula_sum   'Mg1 Ti1 Cr2'
_cell_volume   58.74
_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
  Mg  Mg2  1  0.0  0.0  0.42  1.0
  Ti  Ti3  1  0.52  0.0  0.99  1.0
  Cr  Cr0  1  0.0  0.0  0.36  1.0
  Cr  Cr1  1  0.0  0.24  0.45  1.0

data_MgTiCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.47
_cell_length_c   5.09
_cell_angle_alpha   116.1
_cell_angle_beta   107.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiCr2
_chemical_formula_sum   'Mg1 Ti1 Cr2'
_cell_volume   58.74
_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
  Mg  Mg0  1  0.0  0.42  0.42  1.0
  Ti  Ti1  1  0.0  0.99  0.47  1.0
  Cr  Cr2  1  0.0  0.36  0.36  1.0
  Cr  Cr3  1  0.76  0.21  0.21  1.0

Mg Ti Cr Cr
Mg Ti Cr Cr 0 2 o o o 0 1 - o - 1 3 + o + 1 2 + o + 2 3 o o o 
MgTiCr2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a single-bond geometry to two equivalent Ti(1) and one Cr(1) atom. There is one shorter (2.02 Å) and one longer (2.48 Å) Mg(1)-Ti(1) bond length. The Mg(1)-Cr(1) bond length is 0.30 Å. Ti(1) is bonded in a 7-coordinate geometry to two equivalent Mg(1), two equivalent Ti(1), one Cr(1), and two equivalent Cr(2) atoms. Both Ti(1)-Ti(1) bond lengths are 3.05 Å. The Ti(1)-Cr(1) bond length is 1.95 Å. There is one shorter (1.93 Å) and one longer (3.48 Å) Ti(1)-Cr(2) bond length. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a single-bond geometry to one Mg(1), one Ti(1), and one Cr(2) atom. The Cr(1)-Cr(2) bond length is 0.87 Å. In the second Cr site, Cr(2) is bonded in a distorted single-bond geometry to two equivalent Ti(1) and one Cr(1) atom.