data_ScSiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   4.01
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSiNi
_chemical_formula_sum   'Sc4 Si4 Ni4'
_cell_volume   179.1
_cell_formula_units_Z   4
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
  Sc  Sc4  1  0.04  0.0  0.42  1.0
  Sc  Sc5  1  0.17  0.0  0.9  1.0
  Sc  Sc6  1  0.39  0.0  0.55  1.0
  Sc  Sc7  1  0.25  0.0  0.07  1.0
  Si  Si8  1  0.28  0.0  0.12  1.0
  Si  Si9  1  0.93  0.0  0.64  1.0
  Si  Si10  1  0.14  0.0  0.84  1.0
  Si  Si11  1  0.49  0.0  0.32  1.0
  Ni  Ni0  1  0.23  0.0  0.04  1.0
  Ni  Ni1  1  0.4  0.0  0.56  1.0
  Ni  Ni2  1  0.19  0.0  0.92  1.0
  Ni  Ni3  1  0.02  0.0  0.4  1.0

data_ScSiNi
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   6.42
_cell_length_b   4.01
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   ScSiNi
_chemical_formula_sum   'Sc4 Si4 Ni4'
_cell_volume   179.1
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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
  Sc  Sc0  2  0.04  0.0  0.58  1.0
  Sc  Sc1  2  0.17  0.0  0.07  1.0
  Si  Si2  2  0.07  0.0  0.64  1.0
  Si  Si3  2  0.28  0.0  0.84  1.0
  Ni  Ni4  2  0.02  0.0  0.56  1.0
  Ni  Ni5  2  0.19  0.0  0.08  1.0

Sc Sc Sc Sc Si Si Si Si Ni Ni Ni Ni
Sc Sc Sc Sc Si Si Si Si Ni Ni Ni Ni 0 11 o o o 0 5 - o o 1 10 o o o 1 6 o o o 2 9 o o o 2 7 o o o 3 8 o o o 3 4 o o o 4 7 o o o 5 11 + o o 5 6 + o o 7 9 o o o 