data_MgTiCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   7.04
_cell_angle_alpha   158.32
_cell_angle_beta   158.32
_cell_angle_gamma   30.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiCr
_chemical_formula_sum   'Mg1 Ti1 Cr1'
_cell_volume   47.64
_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  0.65  1.0
  Ti  Ti2  1  0.0  0.0  0.86  1.0
  Cr  Cr0  1  0.0  0.0  0.06  1.0

data_MgTiCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   105.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTiCr
_chemical_formula_sum   'Mg2 Ti2 Cr2'
_cell_volume   95.29
_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  0.15  0.5  0.65  1.0
  Ti  Ti1  2  0.36  0.5  0.86  1.0
  Cr  Cr2  2  0.06  0.0  0.06  1.0

Mg Ti Cr