data_ZrTaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.49
_cell_length_c   3.0
_cell_angle_alpha   79.78
_cell_angle_beta   73.83
_cell_angle_gamma   26.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaSi
_chemical_formula_sum   'Zr1 Ta1 Si1'
_cell_volume   54.55
_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  Zr2  1  0.86  0.36  0.28  1.0
  Ta  Ta1  1  0.86  0.36  0.08  1.0
  Si  Si0  1  0.86  0.36  0.07  1.0

data_ZrTaSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.72
_cell_length_b   12.43
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   128.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTaSi
_chemical_formula_sum   'Zr2 Ta2 Si2'
_cell_volume   109.09
_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
  Zr  Zr0  2  0.28  0.0  0.14  1.0
  Ta  Ta1  2  0.08  0.0  0.94  1.0
  Si  Si2  2  0.07  0.0  0.93  1.0

Zr Ta Si
Zr Ta Si 0 2 o o o 0 1 o o o 1 2 o o o 