data_CaTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.64
_cell_length_c   8.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTc
_chemical_formula_sum   'Ca2 Tc2'
_cell_volume   98.33
_cell_formula_units_Z   2
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  0.68  0.73  0.82  1.0
  Ca  Ca1  1  0.5  0.91  0.59  1.0
  Tc  Tc2  1  0.26  0.73  0.44  1.0
  Tc  Tc3  1  0.92  0.91  0.97  1.0

data_CaTc
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.21
_cell_length_b   3.64
_cell_length_c   8.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaTc
_chemical_formula_sum   'Ca2 Tc2'
_cell_volume   98.33
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.41  0.59  0.38  1.0
  Tc  Tc1  2  0.17  0.41  0.23  1.0

Ca Ca Tc Tc