data_TiNi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   145.85
_cell_angle_beta   128.6
_cell_angle_gamma   63.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi2Cl
_chemical_formula_sum   'Ti1 Ni2 Cl1'
_cell_volume   55.85
_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  0.0  0.19  0.13  1.0
  Ni  Ni1  1  0.0  0.19  0.25  1.0
  Ni  Ni2  1  0.0  0.0  0.13  1.0
  Cl  Cl0  1  0.0  0.0  0.39  1.0

data_TiNi2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.38
_cell_length_c   5.05
_cell_angle_alpha   115.7
_cell_angle_beta   107.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi2Cl
_chemical_formula_sum   'Ti1 Ni2 Cl1'
_cell_volume   55.85
_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  0.81  0.94  0.94  1.0
  Ni  Ni1  1  0.0  0.13  0.13  1.0
  Ni  Ni2  1  0.81  0.06  0.06  1.0
  Cl  Cl3  1  0.0  0.39  0.39  1.0

Ti Ni Ni Cl
Ti Ni Ni Cl 0 1 o o o 1 2 o o o 2 3 o o o 