data_Mg2TiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.35
_cell_angle_alpha   111.76
_cell_angle_beta   111.76
_cell_angle_gamma   30.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiCl
_chemical_formula_sum   'Mg2 Ti1 Cl1'
_cell_volume   85.83
_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  0.11  0.0  0.13  1.0
  Mg  Mg2  1  0.01  0.0  0.45  1.0
  Ti  Ti3  1  0.27  0.0  0.5  1.0
  Cl  Cl0  1  0.45  0.0  0.33  1.0

data_Mg2TiCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.35
_cell_length_c   5.85
_cell_angle_alpha   111.76
_cell_angle_beta   105.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiCl
_chemical_formula_sum   'Mg2 Ti1 Cl1'
_cell_volume   85.83
_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  0.13  0.11  1.0
  Mg  Mg1  1  0.0  0.45  0.01  1.0
  Ti  Ti2  1  0.0  0.5  0.27  1.0
  Cl  Cl3  1  0.0  0.33  0.45  1.0

Mg Mg Ti Cl
Mg Mg Ti Cl 0 1 o o o 0 3 o o o 0 2 o o o 1 2 o o o 2 3 o o o 