data_TiTc2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   5.5
_cell_angle_alpha   97.76
_cell_angle_beta   97.76
_cell_angle_gamma   39.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTc2Cl
_chemical_formula_sum   'Ti1 Tc2 Cl1'
_cell_volume   66.85
_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
  Ti  Ti3  1  0.1  0.0  0.39  1.0
  Tc  Tc1  1  0.31  0.0  0.23  1.0
  Tc  Tc2  1  0.02  0.0  0.24  1.0
  Cl  Cl0  1  0.43  0.0  0.73  1.0

data_TiTc2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.42
_cell_length_c   5.5
_cell_angle_alpha   97.76
_cell_angle_beta   90.0
_cell_angle_gamma   109.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTc2Cl
_chemical_formula_sum   'Ti1 Tc2 Cl1'
_cell_volume   66.85
_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
  Ti  Ti0  1  0.0  0.9  0.61  1.0
  Tc  Tc1  1  0.0  0.69  0.77  1.0
  Tc  Tc2  1  0.0  0.98  0.76  1.0
  Cl  Cl3  1  0.0  0.57  0.27  1.0

Ti Tc Tc Cl
Ti Tc Tc Cl 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 