data_CaNbTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   4.07
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   100.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbTc2
_chemical_formula_sum   'Ca1 Nb1 Tc2'
_cell_volume   80.1
_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
  Ca  Ca0  1  0.4  0.0  0.16  1.0
  Nb  Nb1  1  0.71  0.03  0.4  1.0
  Tc  Tc2  1  1.0  0.0  0.09  1.0
  Tc  Tc3  1  0.1  0.03  0.15  1.0

data_CaNbTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.07
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   100.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbTc2
_chemical_formula_sum   'Ca1 Nb1 Tc2'
_cell_volume   80.1
_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
  Ca  Ca0  1  0.4  0.0  0.16  1.0
  Nb  Nb1  1  0.71  0.03  0.4  1.0
  Tc  Tc2  1  0.1  0.03  0.15  1.0
  Tc  Tc3  1  1.0  0.0  0.09  1.0

Ca Nb Tc Tc
Ca Nb Tc Tc 0 3 o o o 0 1 o o o 2 3 + o o 