data_TaCoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCoCl2
_chemical_formula_sum   'Ta1 Co1 Cl2'
_cell_volume   74.92
_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  0.57  0.57  0.21  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.08  1.0
  Cl  Cl1  1  0.57  0.57  0.7  1.0

data_TaCoCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaCoCl2
_chemical_formula_sum   'Ta2 Co2 Cl4'
_cell_volume   149.84
_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
  Ta  Ta0  2  0.07  0.5  0.21  1.0
  Co  Co1  2  0.0  0.0  0.0  1.0
  Cl  Cl2  2  0.0  0.0  0.08  1.0
  Cl  Cl3  2  0.07  0.5  0.7  1.0

Ta Co Cl Cl
Ta Co Cl Cl 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 o o o 1 2 o o o 1 3 o o - 1 3 o - - 1 3 - o - 1 3 - - - 2 3 o - - 2 3 - o - 2 3 - - - 3 3 + o o 3 3 o + o 