data_Ti2GeW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.51
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   99.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GeW
_chemical_formula_sum   'Ti2 Ge1 W1'
_cell_volume   64.96
_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
  Ti  Ti1  1  0.05  0.25  0.74  1.0
  Ti  Ti2  1  0.01  0.0  0.5  1.0
  Ge  Ge0  1  0.53  0.0  0.87  1.0
  W  W3  1  0.65  0.25  0.24  1.0

data_Ti2GeW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.51
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   99.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GeW
_chemical_formula_sum   'Ti2 Ge1 W1'
_cell_volume   64.96
_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
  Ti  Ti0  1  0.01  0.0  0.5  1.0
  Ti  Ti1  1  0.05  0.25  0.74  1.0
  Ge  Ge2  1  0.53  0.0  0.87  1.0
  W  W3  1  0.65  0.25  0.24  1.0

Ti Ti Ge W
Ti Ti Ge W 0 1 o o o 0 2 o o o 0 2 - o o 1 3 - o o 1 2 o o o 2 3 o o + 