data_TaCr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   147.94
_cell_angle_beta   129.49
_cell_angle_gamma   61.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCr2Cl
_chemical_formula_sum   'Ta1 Cr2 Cl1'
_cell_volume   54.84
_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  0.0  0.42  1.0
  Cr  Cr1  1  0.42  0.0  0.96  1.0
  Cr  Cr2  1  0.0  0.19  0.46  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_TaCr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.38
_cell_length_c   5.13
_cell_angle_alpha   115.25
_cell_angle_beta   106.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCr2Cl
_chemical_formula_sum   'Ta1 Cr2 Cl1'
_cell_volume   54.84
_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  0.58  0.58  0.58  1.0
  Cr  Cr1  1  0.46  0.04  0.46  1.0
  Cr  Cr2  1  0.54  0.73  0.73  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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