data_InSiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.42
_cell_angle_alpha   102.9
_cell_angle_beta   102.9
_cell_angle_gamma   40.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSiNi2
_chemical_formula_sum   'In1 Si1 Ni2'
_cell_volume   57.11
_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
  In  In0  1  0.3  0.0  0.37  1.0
  Si  Si3  1  0.69  0.0  0.69  1.0
  Ni  Ni1  1  0.01  0.0  0.08  1.0
  Ni  Ni2  1  0.15  0.0  0.3  1.0

data_InSiNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.42
_cell_length_c   4.53
_cell_angle_alpha   102.9
_cell_angle_beta   110.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSiNi2
_chemical_formula_sum   'In1 Si1 Ni2'
_cell_volume   57.11
_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
  In  In0  1  0.0  0.37  0.3  1.0
  Si  Si1  1  0.0  0.69  0.69  1.0
  Ni  Ni2  1  0.0  0.08  0.01  1.0
  Ni  Ni3  1  0.0  0.3  0.15  1.0

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