data_KCaTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.7
_cell_length_c   9.39
_cell_angle_alpha   90.0
_cell_angle_beta   95.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaTc2
_chemical_formula_sum   'K1 Ca1 Tc2'
_cell_volume   107.28
_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  0.81  0.0  0.55  1.0
  Ca  Ca0  1  0.66  0.85  0.84  1.0
  Tc  Tc2  1  0.02  0.85  0.86  1.0
  Tc  Tc3  1  0.29  0.0  0.76  1.0

data_KCaTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.7
_cell_length_c   9.39
_cell_angle_alpha   90.0
_cell_angle_beta   95.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaTc2
_chemical_formula_sum   'K1 Ca1 Tc2'
_cell_volume   107.28
_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  0.81  0.0  0.55  1.0
  Ca  Ca1  1  0.66  0.85  0.84  1.0
  Tc  Tc2  1  0.02  0.85  0.86  1.0
  Tc  Tc3  1  0.29  0.0  0.76  1.0

K Ca Tc Tc