data_Zr3Al2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Al2Ni
_chemical_formula_sum   'Zr3 Al2 Ni1'
_cell_volume   127.77
_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  Zr3  1  0.64  0.35  0.5  1.0
  Zr  Zr4  1  0.36  0.35  0.5  1.0
  Zr  Zr5  1  0.72  0.0  0.5  1.0
  Al  Al0  1  0.72  0.57  0.0  1.0
  Al  Al1  1  0.0  0.14  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_Zr3Al2Ni
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.43
_cell_length_b   5.0
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr3Al2Ni
_chemical_formula_sum   'Zr3 Al2 Ni1'
_cell_volume   127.77
_cell_formula_units_Z   1
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  1  0.36  0.5  0.35  1.0
  Zr  Zr1  1  0.64  0.5  0.35  1.0
  Zr  Zr2  1  0.72  0.5  0.0  1.0
  Al  Al3  1  -0.0  0.0  0.14  1.0
  Al  Al4  1  0.72  0.0  0.57  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0

Zr Zr Zr Al Al Ni