data_[Ta8Ni2C2]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6952]
_cell_length_b [5.6703]
_cell_length_c [5.7879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ta4NiC]
_chemical_formula_sum '[Ta8 Ni2 C2]'
_cell_volume [185.5493]
_cell_formula_units_Z [2]
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  4  0.1622  0.1354  0.3867  1
  Ta  Ta1  4  0.3811  0.6610  0.3109  1
  Ni  Ni2  2  0.0000  0.0000  0.0000  1
  C  C3  2  0.5000  0.0000  0.5000  1
]