data_MgTi2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.32
_cell_length_b   9.32
_cell_length_c   9.32
_cell_angle_alpha   18.84
_cell_angle_beta   18.84
_cell_angle_gamma   18.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2W
_chemical_formula_sum   'Mg1 Ti2 W1'
_cell_volume   73.88
_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  0.0  0.0  0.58  1.0
  Ti  Ti2  1  0.0  0.0  0.89  1.0
  W  W3  1  0.0  0.0  0.73  1.0

data_MgTi2W
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.29
_cell_length_b   3.05
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   100.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTi2W
_chemical_formula_sum   'Mg2 Ti4 W2'
_cell_volume   147.76
_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  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.11  1.0
  Ti  Ti2  2  0.0  0.0  0.42  1.0
  W  W3  2  0.0  0.0  0.27  1.0

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