data_Ca2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.86
_cell_length_b   12.86
_cell_length_c   12.86
_cell_angle_alpha   164.26
_cell_angle_beta   164.26
_cell_angle_gamma   22.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Tc
_chemical_formula_sum   'Ca4 Tc2'
_cell_volume   156.45
_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  0.76  0.0  0.94  1.0
  Ca  Ca1  1  0.0  0.0  0.99  1.0
  Ca  Ca2  1  0.76  0.0  0.68  1.0
  Ca  Ca3  1  0.0  0.0  0.25  1.0
  Tc  Tc4  1  0.0  0.76  0.31  1.0
  Tc  Tc5  1  0.0  0.0  0.0  1.0

data_Ca2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   12.86
_cell_angle_alpha   97.87
_cell_angle_beta   97.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Tc
_chemical_formula_sum   'Ca4 Tc2'
_cell_volume   156.45
_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  0.01  0.0  0.01  1.0
  Ca  Ca1  1  0.06  0.0  0.82  1.0
  Ca  Ca2  1  0.32  0.0  0.08  1.0
  Ca  Ca3  1  0.75  0.0  0.75  1.0
  Tc  Tc4  1  0.0  0.0  0.0  1.0
  Tc  Tc5  1  0.45  0.76  0.45  1.0

Ca Ca Ca Ca Tc Tc