data_KTc2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   4.76
_cell_angle_alpha   107.42
_cell_angle_beta   107.42
_cell_angle_gamma   28.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTc2Cl
_chemical_formula_sum   'K1 Tc2 Cl1'
_cell_volume   97.37
_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  K1  1  0.83  0.0  0.26  1.0
  Tc  Tc2  1  0.39  0.0  1.0  1.0
  Tc  Tc3  1  0.26  0.0  0.53  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_KTc2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.76
_cell_length_c   6.76
_cell_angle_alpha   107.42
_cell_angle_beta   104.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTc2Cl
_chemical_formula_sum   'K1 Tc2 Cl1'
_cell_volume   97.37
_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  0.26  0.83  1.0
  Tc  Tc1  1  0.0  0.53  0.26  1.0
  Tc  Tc2  1  0.0  1.0  0.39  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

K Tc Tc Cl
K Tc Tc Cl 0 3 + o o 1 2 o o o 2 3 o o o 