data_CaTi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   3.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   131.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Cl
_chemical_formula_sum   'Ca1 Ti2 Cl1'
_cell_volume   93.21
_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  0.57  0.0  0.0  1.0
  Ti  Ti2  1  0.28  0.86  0.59  1.0
  Ti  Ti3  1  0.28  0.14  0.59  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_CaTi2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.13
_cell_length_c   6.27
_cell_angle_alpha   114.15
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Cl
_chemical_formula_sum   'Ca1 Ti2 Cl1'
_cell_volume   93.21
_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  0.57  1.0
  Ti  Ti1  1  0.59  0.14  0.42  1.0
  Ti  Ti2  1  0.59  0.86  0.15  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ca Ti Ti Cl