data_Ta3Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Si5
_chemical_formula_sum   'Ta3 Si5'
_cell_volume   123.85
_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  Ta5  1  0.55  0.0  0.0  1.0
  Ta  Ta6  1  0.64  0.0  0.26  1.0
  Ta  Ta7  1  0.46  0.0  0.26  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.77  0.07  0.0  1.0
  Si  Si2  1  0.77  0.93  0.0  1.0
  Si  Si3  1  0.55  0.38  0.26  1.0
  Si  Si4  1  0.55  0.62  0.26  1.0

data_Ta3Si5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   94.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Si5
_chemical_formula_sum   'Ta3 Si5'
_cell_volume   123.85
_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  Ta0  1  0.0  0.55  0.0  1.0
  Ta  Ta1  1  0.26  0.46  0.0  1.0
  Ta  Ta2  1  0.26  0.64  0.0  1.0
  Si  Si3  1  -0.0  0.77  0.93  1.0
  Si  Si4  1  -0.0  0.77  0.07  1.0
  Si  Si5  1  0.0  0.0  0.0  1.0
  Si  Si6  1  0.26  0.55  0.38  1.0
  Si  Si7  1  0.26  0.55  0.62  1.0

Ta Ta Ta Si Si Si Si Si
Ta Ta Ta Si Si Si Si Si 0 2 o o o 0 5 o - o 0 1 o o o 0 4 o o o 1 2 o o o 3 5 - - o 3 4 - o o 4 5 o - o 6 7 o o o 