data_MgTi8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   6.6
_cell_angle_alpha   95.31
_cell_angle_beta   95.31
_cell_angle_gamma   144.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi8
_chemical_formula_sum   'Mg1 Ti8'
_cell_volume   158.73
_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  0.0  0.0  1.0
  Ti  Ti1  1  0.55  0.45  0.01  1.0
  Ti  Ti2  1  0.45  0.55  0.01  1.0
  Ti  Ti3  1  0.02  0.0  0.0  1.0
  Ti  Ti4  1  0.55  0.55  0.01  1.0
  Ti  Ti5  1  0.0  0.02  0.0  1.0
  Ti  Ti6  1  0.9  0.9  0.0  1.0
  Ti  Ti7  1  0.87  0.0  0.0  1.0
  Ti  Ti8  1  0.0  0.87  0.0  1.0

data_MgTi8
_symmetry_space_group_name_H-M   Fmm2
_cell_length_a   12.58
_cell_length_b   12.58
_cell_length_c   4.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   42
_chemical_formula_structural   MgTi8
_chemical_formula_sum   'Mg4 Ti32'
_cell_volume   634.94
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
  9  'x+1/2, y, z+1/2'
  10  '-x+1/2, -y, z+1/2'
  11  '-x+1/2, y, z+1/2'
  12  'x+1/2, -y, z+1/2'
  13  'x+1/2, y+1/2, z'
  14  '-x+1/2, -y+1/2, z'
  15  '-x+1/2, y+1/2, z'
  16  '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  4  0.0  0.0  0.0  1.0
  Ti  Ti1  8  0.01  0.0  0.99  1.0
  Ti  Ti2  8  0.05  0.0  0.5  1.0
  Ti  Ti3  8  0.06  0.0  0.06  1.0
  Ti  Ti4  4  0.0  0.0  0.1  1.0
  Ti  Ti5  4  0.0  0.0  0.46  1.0

Mg Ti Ti Ti Ti Ti Ti Ti Ti