data_[Ta1Cr1Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.3044]
_cell_length_b [2.9524]
_cell_length_c [8.8524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TaCrCl2]
_chemical_formula_sum '[Ta1 Cr1 Cl2]'
_cell_volume [86.3361]
_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  0.8806  0.5000  0.7078  1
  Cr  Cr1  1  0.3684  0.0000  0.5289  1
  Cl  Cl2  1  0.3550  0.5000  0.3331  1
  Cl  Cl3  1  0.8960  0.0000  0.9302  1
]