data_Mg2TiCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.0
_cell_length_b   10.0
_cell_length_c   10.0
_cell_angle_alpha   16.15
_cell_angle_beta   16.15
_cell_angle_gamma   16.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiCr
_chemical_formula_sum   'Mg2 Ti1 Cr1'
_cell_volume   67.45
_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  Mg1  1  0.0  0.0  0.24  1.0
  Mg  Mg2  1  0.0  0.0  0.37  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.0  0.0  0.8  1.0

data_Mg2TiCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   2.81
_cell_length_c   10.0
_cell_angle_alpha   90.0
_cell_angle_beta   99.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2TiCr
_chemical_formula_sum   'Mg4 Ti2 Cr2'
_cell_volume   134.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.76  1.0
  Mg  Mg1  2  -0.0  0.0  0.63  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0
  Cr  Cr3  2  -0.0  0.0  0.2  1.0

Mg Mg Ti Cr
Mg Mg Ti Cr 0 1 o o o 2 3 o o - 