data_Zr2TaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12
_cell_length_b   9.12
_cell_length_c   9.12
_cell_angle_alpha   19.87
_cell_angle_beta   19.87
_cell_angle_gamma   19.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaNi
_chemical_formula_sum   'Zr2 Ta1 Ni1'
_cell_volume   76.68
_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  0.0  0.0  0.9  1.0
  Zr  Zr3  1  0.0  0.0  0.92  1.0
  Ta  Ta1  1  0.0  0.0  0.41  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_Zr2TaNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   3.15
_cell_length_c   9.12
_cell_angle_alpha   90.0
_cell_angle_beta   101.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TaNi
_chemical_formula_sum   'Zr4 Ta2 Ni2'
_cell_volume   153.36
_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  0.0  0.0  0.08  1.0
  Zr  Zr1  2  0.0  0.0  0.1  1.0
  Ta  Ta2  2  0.0  0.0  0.59  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

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