data_TiTcCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   151.36
_cell_angle_beta   151.36
_cell_angle_gamma   40.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTcCl
_chemical_formula_sum   'Ti1 Tc1 Cl1'
_cell_volume   50.23
_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  Ti2  1  0.0  0.0  0.64  1.0
  Tc  Tc1  1  0.0  0.0  0.55  1.0
  Cl  Cl0  1  0.0  0.0  0.11  1.0

data_TiTcCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   110.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiTcCl
_chemical_formula_sum   'Ti2 Tc2 Cl2'
_cell_volume   100.46
_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
  Ti  Ti0  2  0.14  0.5  0.64  1.0
  Tc  Tc1  2  0.05  0.5  0.55  1.0
  Cl  Cl2  2  0.11  0.0  0.11  1.0

Ti Tc Cl