data_YTa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   5.43
_cell_angle_alpha   107.07
_cell_angle_beta   107.07
_cell_angle_gamma   45.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa2Si
_chemical_formula_sum   'Y1 Ta2 Si1'
_cell_volume   83.06
_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
  Y  Y3  1  0.67  0.0  0.61  1.0
  Ta  Ta1  1  0.01  0.0  0.95  1.0
  Ta  Ta2  1  0.16  0.0  0.96  1.0
  Si  Si0  1  0.82  0.0  0.36  1.0

data_YTa2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.76
_cell_length_c   5.43
_cell_angle_alpha   107.07
_cell_angle_beta   90.0
_cell_angle_gamma   112.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa2Si
_chemical_formula_sum   'Y1 Ta2 Si1'
_cell_volume   83.06
_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
  Y  Y0  1  0.0  0.33  0.39  1.0
  Ta  Ta1  1  0.0  0.84  0.04  1.0
  Ta  Ta2  1  0.0  0.99  0.05  1.0
  Si  Si3  1  0.0  0.18  0.64  1.0

Y Ta Ta Si
Y Ta Ta Si 0 3 o o o 0 1 + o o 1 2 o o o 