data_Ta2CrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   4.24
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CrCl
_chemical_formula_sum   'Ta2 Cr1 Cl1'
_cell_volume   64.39
_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  Ta2  1  0.56  0.12  0.0  1.0
  Ta  Ta3  1  0.0  0.12  0.44  1.0
  Cr  Cr1  1  0.56  0.0  0.44  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ta2CrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.24
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CrCl
_chemical_formula_sum   'Ta2 Cr1 Cl1'
_cell_volume   64.39
_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  0.12  0.44  1.0
  Ta  Ta1  1  0.56  0.12  0.0  1.0
  Cr  Cr2  1  0.56  0.0  0.44  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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