data_CaCu2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   3.76
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   91.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Tc
_chemical_formula_sum   'Ca1 Cu2 Tc1'
_cell_volume   66.16
_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
  Cu  Cu1  1  0.34  0.88  0.9  1.0
  Cu  Cu2  1  0.31  0.88  0.38  1.0
  Tc  Tc3  1  0.93  0.0  0.14  1.0

data_CaCu2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   3.76
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   91.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Tc
_chemical_formula_sum   'Ca1 Cu2 Tc1'
_cell_volume   66.16
_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
  Cu  Cu1  1  0.31  0.88  0.38  1.0
  Cu  Cu2  1  0.34  0.88  0.9  1.0
  Tc  Tc3  1  0.93  0.0  0.14  1.0

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