data_ZrTa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   4.34
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Si
_chemical_formula_sum   'Zr1 Ta2 Si1'
_cell_volume   71.72
_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
  Zr  Zr3  1  0.81  0.17  0.0  1.0
  Ta  Ta1  1  0.0  0.17  0.28  1.0
  Ta  Ta2  1  0.81  0.0  0.28  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0

data_ZrTa2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.34
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Si
_chemical_formula_sum   'Zr1 Ta2 Si1'
_cell_volume   71.72
_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
  Zr  Zr0  1  0.81  0.17  0.0  1.0
  Ta  Ta1  1  0.0  0.17  0.28  1.0
  Ta  Ta2  1  0.81  0.0  0.28  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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