data_CaScNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   147.72
_cell_angle_beta   144.25
_cell_angle_gamma   48.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScNi2
_chemical_formula_sum   'Ca1 Sc1 Ni2'
_cell_volume   79.74
_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
  Ca  Ca0  1  0.0  0.0  0.02  1.0
  Sc  Sc3  1  0.0  0.95  0.19  1.0
  Ni  Ni1  1  0.77  0.0  0.39  1.0
  Ni  Ni2  1  0.0  0.0  0.97  1.0

data_CaScNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   3.9
_cell_length_c   6.35
_cell_angle_alpha   107.88
_cell_angle_beta   106.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScNi2
_chemical_formula_sum   'Ca1 Sc1 Ni2'
_cell_volume   79.74
_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
  Ca  Ca0  1  0.98  0.98  0.98  1.0
  Sc  Sc1  1  0.81  0.77  0.77  1.0
  Ni  Ni2  1  0.03  0.03  0.03  1.0
  Ni  Ni3  1  0.37  0.61  0.37  1.0

Ca Sc Ni Ni
Ca Sc Ni Ni 0 3 o o - 0 1 o - o 0 2 - o - 1 2 - + o 2 3 + o o 