data_Zr2SiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   32.03
_cell_angle_beta   32.03
_cell_angle_gamma   32.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SiNi
_chemical_formula_sum   'Zr2 Si1 Ni1'
_cell_volume   77.48
_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  0.78  1.0
  Zr  Zr3  1  0.0  0.0  0.47  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.0  0.0  0.62  1.0

data_Zr2SiNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.47
_cell_length_b   3.73
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   108.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2SiNi
_chemical_formula_sum   'Zr4 Si2 Ni2'
_cell_volume   154.96
_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  0.22  1.0
  Zr  Zr1  2  0.0  0.0  0.53  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0
  Ni  Ni3  2  0.0  0.0  0.38  1.0

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