data_TaNiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   6.55
_cell_angle_alpha   154.11
_cell_angle_beta   138.42
_cell_angle_gamma   49.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNiCl2
_chemical_formula_sum   'Ta1 Ni1 Cl2'
_cell_volume   81.2
_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
  Ta  Ta3  1  0.0  0.33  0.97  1.0
  Ni  Ni2  1  0.0  0.0  0.94  1.0
  Cl  Cl0  1  0.0  0.0  0.04  1.0
  Cl  Cl1  1  0.47  0.0  0.84  1.0

data_TaNiCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.65
_cell_length_c   6.55
_cell_angle_alpha   110.79
_cell_angle_beta   102.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNiCl2
_chemical_formula_sum   'Ta1 Ni1 Cl2'
_cell_volume   81.2
_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
  Ta  Ta0  1  0.67  0.64  0.64  1.0
  Ni  Ni1  1  0.0  0.94  0.94  1.0
  Cl  Cl2  1  0.0  0.04  0.04  1.0
  Cl  Cl3  1  0.0  0.84  0.37  1.0

Ta Ni Cl Cl