data_KScNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58
_cell_length_b   7.58
_cell_length_c   7.58
_cell_angle_alpha   154.47
_cell_angle_beta   154.47
_cell_angle_gamma   36.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScNi
_chemical_formula_sum   'K1 Sc1 Ni1'
_cell_volume   80.95
_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
  K  K0  1  0.0  0.0  0.04  1.0
  Sc  Sc2  1  0.0  0.0  0.45  1.0
  Ni  Ni1  1  0.0  0.0  0.34  1.0

data_KScNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   108.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KScNi
_chemical_formula_sum   'K2 Sc2 Ni2'
_cell_volume   161.91
_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
  K  K0  2  0.04  0.0  0.04  1.0
  Sc  Sc1  2  0.45  0.0  0.45  1.0
  Ni  Ni2  2  0.34  0.0  0.34  1.0

K Sc Ni
K Sc Ni 0 2 o o o 1 2 o o o 