data_ZrScNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   6.05
_cell_angle_alpha   105.02
_cell_angle_beta   105.02
_cell_angle_gamma   52.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScNi2
_chemical_formula_sum   'Zr1 Sc1 Ni2'
_cell_volume   70.68
_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  0.0  0.9  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.86  0.0  0.42  1.0
  Ni  Ni1  1  0.42  0.0  0.38  1.0

data_ZrScNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.92
_cell_length_c   6.05
_cell_angle_alpha   105.02
_cell_angle_beta   90.0
_cell_angle_gamma   116.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScNi2
_chemical_formula_sum   'Zr1 Sc1 Ni2'
_cell_volume   70.68
_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  0.36  0.1  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.14  0.58  1.0
  Ni  Ni3  1  0.0  0.58  0.62  1.0

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