data_[Ta2Ni1Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.8339]
_cell_length_b [4.6321]
_cell_length_c [4.9098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ta2NiCl]
_chemical_formula_sum '[Ta2 Ni1 Cl1]'
_cell_volume [64.1193]
_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  0.6593  0.5000  0.3012  1
  Ta  Ta1  1  0.8854  0.0000  0.9425  1
  Ni  Ni2  1  0.2337  0.5000  0.8085  1
  Cl  Cl3  1  0.7216  0.0000  0.4479  1
]