data_TaCr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   2.99
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   94.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCr2Cl
_chemical_formula_sum   'Ta1 Cr2 Cl1'
_cell_volume   62.61
_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  0.94  0.5  0.74  1.0
  Cr  Cr1  1  0.93  0.5  0.63  1.0
  Cr  Cr2  1  0.43  0.0  0.37  1.0
  Cl  Cl0  1  0.89  0.0  0.68  1.0

data_TaCr2Cl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.0
_cell_length_b   2.99
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   94.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaCr2Cl
_chemical_formula_sum   'Ta1 Cr2 Cl1'
_cell_volume   62.61
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.94  0.0  0.74  1.0
  Cr  Cr1  1  0.43  0.5  0.37  1.0
  Cr  Cr2  1  0.93  0.0  0.63  1.0
  Cl  Cl3  1  0.89  0.5  0.68  1.0

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