data_CaNbTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   138.97
_cell_angle_beta   138.97
_cell_angle_gamma   59.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbTc2
_chemical_formula_sum   'Ca1 Nb1 Tc2'
_cell_volume   71.26
_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  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.93  0.0  0.39  1.0
  Tc  Tc2  1  0.0  0.0  0.78  1.0
  Tc  Tc3  1  0.0  0.93  0.39  1.0

data_CaNbTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   5.51
_cell_angle_alpha   110.52
_cell_angle_beta   110.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbTc2
_chemical_formula_sum   'Ca1 Nb1 Tc2'
_cell_volume   71.26
_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  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.39  0.46  0.46  1.0
  Tc  Tc2  1  0.46  0.39  0.46  1.0
  Tc  Tc3  1  0.78  0.78  0.78  1.0

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