data_CaAl2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.3
_cell_angle_alpha   102.51
_cell_angle_beta   102.51
_cell_angle_gamma   31.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Tc
_chemical_formula_sum   'Ca1 Al2 Tc1'
_cell_volume   73.51
_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  Ca2  1  0.44  0.0  0.56  1.0
  Al  Al0  1  0.86  0.0  0.09  1.0
  Al  Al1  1  0.06  0.0  0.11  1.0
  Tc  Tc3  1  0.78  0.0  0.16  1.0

data_CaAl2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   5.22
_cell_length_c   5.3
_cell_angle_alpha   102.51
_cell_angle_beta   90.0
_cell_angle_gamma   105.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Tc
_chemical_formula_sum   'Ca1 Al2 Tc1'
_cell_volume   73.51
_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  0.56  0.44  1.0
  Al  Al1  1  0.0  0.14  0.91  1.0
  Al  Al2  1  0.0  0.94  0.89  1.0
  Tc  Tc3  1  0.0  0.22  0.84  1.0

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