data_CaGa2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   143.38
_cell_angle_beta   130.4
_cell_angle_gamma   63.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Tc
_chemical_formula_sum   'Ca1 Ga2 Tc1'
_cell_volume   72.93
_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  0.91  1.0
  Ga  Ga1  1  0.71  0.0  0.16  1.0
  Ga  Ga2  1  0.0  0.0  0.43  1.0
  Tc  Tc3  1  0.71  0.0  0.44  1.0

data_CaGa2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.58
_cell_length_c   5.46
_cell_angle_alpha   114.8
_cell_angle_beta   108.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Tc
_chemical_formula_sum   'Ca1 Ga2 Tc1'
_cell_volume   72.93
_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  0.09  0.09  0.09  1.0
  Ga  Ga1  1  0.56  0.84  0.56  1.0
  Ga  Ga2  1  0.57  0.57  0.57  1.0
  Tc  Tc3  1  0.27  0.56  0.27  1.0

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