data_Ca2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76
_cell_length_b   8.76
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   157.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Tc
_chemical_formula_sum   'Ca4 Tc2'
_cell_volume   157.74
_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  0.74  0.55  0.96  1.0
  Ca  Ca1  1  0.74  0.8  0.96  1.0
  Ca  Ca2  1  0.74  0.2  0.32  1.0
  Ca  Ca3  1  0.74  0.45  0.32  1.0
  Tc  Tc4  1  0.74  0.93  0.96  1.0
  Tc  Tc5  1  0.74  0.07  0.32  1.0

data_Ca2Tc
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.47
_cell_length_b   5.29
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   101.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2Tc
_chemical_formula_sum   'Ca4 Tc2'
_cell_volume   157.74
_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  0.2  0.32  0.2  1.0
  Ca  Ca1  2  0.45  0.32  0.45  1.0
  Tc  Tc2  2  0.07  0.32  0.07  1.0

Ca Ca Ca Ca Tc Tc