data_TaTi2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   134.89
_cell_angle_beta   134.89
_cell_angle_gamma   65.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Si
_chemical_formula_sum   'Ta1 Ti2 Si1'
_cell_volume   64.32
_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
  Ta  Ta1  1  0.0  0.0  0.26  1.0
  Ti  Ti2  1  0.0  0.94  0.13  1.0
  Ti  Ti3  1  0.94  0.0  0.13  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0

data_TaTi2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   122.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaTi2Si
_chemical_formula_sum   'Ta2 Ti4 Si2'
_cell_volume   128.63
_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
  Ta  Ta0  2  0.24  0.5  0.74  1.0
  Ti  Ti1  4  0.34  0.47  0.82  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0

Ta Ti Ti Si
Ta Ti Ti Si 0 2 - o o 0 1 o - o 1 2 - + o 1 3 o + o 2 3 + o o 