data_CaTiTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   8.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiTc2
_chemical_formula_sum   'Ca1 Ti1 Tc2'
_cell_volume   77.54
_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  0.45  1.0
  Ti  Ti3  1  0.53  0.53  0.53  1.0
  Tc  Tc1  1  0.53  0.53  0.48  1.0
  Tc  Tc2  1  0.0  0.0  0.91  1.0

data_CaTiTc2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   8.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTiTc2
_chemical_formula_sum   'Ca2 Ti2 Tc4'
_cell_volume   155.08
_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  0.45  1.0
  Ti  Ti1  2  0.03  0.5  0.53  1.0
  Tc  Tc2  2  0.0  0.0  0.91  1.0
  Tc  Tc3  2  0.03  0.5  0.48  1.0

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