data_CaTi2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.53
_cell_length_b   9.53
_cell_length_c   9.53
_cell_angle_alpha   18.74
_cell_angle_beta   18.74
_cell_angle_gamma   18.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Tc
_chemical_formula_sum   'Ca1 Ti2 Tc1'
_cell_volume   78.03
_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  0.77  1.0
  Ti  Ti2  1  0.0  0.0  0.25  1.0
  Ti  Ti3  1  0.0  0.0  0.36  1.0
  Tc  Tc1  1  0.0  0.0  0.74  1.0

data_CaTi2Tc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   3.1
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   100.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTi2Tc
_chemical_formula_sum   'Ca2 Ti4 Tc2'
_cell_volume   156.06
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  -0.0  0.0  0.23  1.0
  Ti  Ti1  2  -0.0  0.0  0.64  1.0
  Ti  Ti2  2  -0.0  0.0  0.75  1.0
  Tc  Tc3  2  -0.0  0.0  0.26  1.0

Ca Ti Ti Tc