data_Mg2TiCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   148.64
_cell_angle_beta   130.04
_cell_angle_gamma   60.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiCu
_chemical_formula_sum   'Mg2 Ti1 Cu1'
_cell_volume   71.18
_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  0.39  0.15  1.0
  Mg  Mg2  1  0.53  0.0  0.73  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.89  1.0

data_Mg2TiCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.77
_cell_length_c   5.65
_cell_angle_alpha   114.98
_cell_angle_beta   105.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiCu
_chemical_formula_sum   'Mg2 Ti1 Cu1'
_cell_volume   71.18
_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  0.79  0.27  0.79  1.0
  Mg  Mg1  1  0.85  0.23  0.23  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.11  0.11  0.11  1.0

Mg Mg Ti Cu
Mg Mg Ti Cu 0 3 o o - 0 1 - o - 1 2 + o + 1 3 + o o 2 3 o o - 