data_Ti2CoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   143.73
_cell_angle_beta   143.73
_cell_angle_gamma   52.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CoCl
_chemical_formula_sum   'Ti2 Co1 Cl1'
_cell_volume   59.16
_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  0.97  1.0
  Ti  Ti3  1  0.0  0.72  0.49  1.0
  Co  Co1  1  0.72  0.0  0.49  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ti2CoCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   5.54
_cell_angle_alpha   108.13
_cell_angle_beta   108.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CoCl
_chemical_formula_sum   'Ti2 Co1 Cl1'
_cell_volume   59.16
_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  0.76  0.49  0.76  1.0
  Ti  Ti1  1  0.97  0.97  0.97  1.0
  Co  Co2  1  0.49  0.76  0.76  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ti Ti Co Cl