data_Zr2NiSn
_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   146.78
_cell_angle_beta   130.16
_cell_angle_gamma   61.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiSn
_chemical_formula_sum   'Zr2 Ni1 Sn1'
_cell_volume   77.99
_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  0.05  1.0
  Zr  Zr3  1  0.64  0.0  0.76  1.0
  Ni  Ni0  1  0.0  0.0  0.94  1.0
  Sn  Sn1  1  0.0  0.41  0.11  1.0

data_Zr2NiSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.83
_cell_length_c   5.73
_cell_angle_alpha   114.92
_cell_angle_beta   106.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiSn
_chemical_formula_sum   'Zr2 Ni1 Sn1'
_cell_volume   77.99
_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  0.0  0.05  0.05  1.0
  Zr  Zr1  1  0.0  0.76  0.12  1.0
  Ni  Ni2  1  0.0  0.94  0.94  1.0
  Sn  Sn3  1  0.59  0.7  0.7  1.0

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