data_Zr2In2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82
_cell_length_b   7.82
_cell_length_c   7.82
_cell_angle_alpha   150.93
_cell_angle_beta   150.93
_cell_angle_gamma   41.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2In2Ni
_chemical_formula_sum   'Zr2 In2 Ni1'
_cell_volume   112.76
_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  0.0  0.96  0.66  1.0
  Zr  Zr4  1  0.96  0.0  0.66  1.0
  In  In0  1  0.0  0.0  0.63  1.0
  In  In1  1  0.0  0.0  0.99  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_Zr2In2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   110.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2In2Ni
_chemical_formula_sum   'Zr4 In4 Ni2'
_cell_volume   225.51
_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  4  0.48  0.48  0.31  1.0
  In  In1  2  0.0  0.0  0.01  1.0
  In  In2  2  0.0  0.0  0.37  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

Zr Zr In In Ni
Zr Zr In In Ni 0 1 - + o 0 2 o + o 1 2 + o o 3 4 o o + 