data_ZrTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   145.02
_cell_angle_beta   129.29
_cell_angle_gamma   63.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa
_chemical_formula_sum   'Zr2 Ta2'
_cell_volume   82.67
_cell_formula_units_Z   2
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  0.72  0.23  0.16  1.0
  Zr  Zr3  1  0.0  0.23  0.72  1.0
  Ta  Ta0  1  0.0  0.68  0.4  1.0
  Ta  Ta1  1  0.72  0.77  0.49  1.0

data_ZrTa
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.45
_cell_length_b   4.91
_cell_length_c   5.73
_cell_angle_alpha   115.35
_cell_angle_beta   107.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrTa
_chemical_formula_sum   'Zr2 Ta2'
_cell_volume   82.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.28  0.14  1.0
  Ta  Ta1  2  0.04  0.5  0.36  1.0

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