data_KTcNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.89
_cell_length_b   9.89
_cell_length_c   9.89
_cell_angle_alpha   15.88
_cell_angle_beta   15.88
_cell_angle_gamma   15.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTcNi2
_chemical_formula_sum   'K1 Tc1 Ni2'
_cell_volume   63.1
_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  0.81  1.0
  Tc  Tc3  1  0.0  0.0  0.15  1.0
  Ni  Ni1  1  0.0  0.0  0.86  1.0
  Ni  Ni2  1  0.0  0.0  0.39  1.0

data_KTcNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   2.73
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   99.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTcNi2
_chemical_formula_sum   'K2 Tc2 Ni4'
_cell_volume   126.19
_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  0.0  0.0  0.19  1.0
  Tc  Tc1  2  0.0  0.0  0.85  1.0
  Ni  Ni2  2  0.0  0.0  0.14  1.0
  Ni  Ni3  2  0.0  0.0  0.61  1.0

K Tc Ni Ni
K Tc Ni Ni 0 2 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o - 1 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 