data_Zr2TaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   3.05
_cell_angle_alpha   100.67
_cell_angle_beta   100.67
_cell_angle_gamma   114.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaNi
_chemical_formula_sum   'Zr2 Ta1 Ni1'
_cell_volume   74.92
_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  0.93  0.75  0.43  1.0
  Zr  Zr3  1  0.93  0.25  0.43  1.0
  Ta  Ta1  1  0.9  0.0  0.0  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_Zr2TaNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   114.45
_cell_angle_beta   100.67
_cell_angle_gamma   100.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaNi
_chemical_formula_sum   'Zr2 Ta1 Ni1'
_cell_volume   74.92
_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  0.43  0.93  0.25  1.0
  Zr  Zr1  1  0.43  0.93  0.75  1.0
  Ta  Ta2  1  0.0  0.9  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

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