data_TaCoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   4.01
_cell_angle_alpha   93.09
_cell_angle_beta   93.09
_cell_angle_gamma   25.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCoCl2
_chemical_formula_sum   'Ta1 Co1 Cl2'
_cell_volume   85.14
_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  0.7  0.0  0.0  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.67  0.0  0.12  1.0
  Cl  Cl1  1  0.73  0.0  0.89  1.0

data_TaCoCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.01
_cell_length_c   6.99
_cell_angle_alpha   93.09
_cell_angle_beta   102.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCoCl2
_chemical_formula_sum   'Ta1 Co1 Cl2'
_cell_volume   85.14
_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  0.0  0.0  0.7  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.12  0.67  1.0
  Cl  Cl3  1  0.0  0.89  0.73  1.0

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