data_[Zr1Ta3Al2C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ta  1.5000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.1424]
_cell_length_b [3.1424]
_cell_length_c [14.1442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZrTa3(AlC)2]
_chemical_formula_sum '[Zr1 Ta3 Al2 C2]'
_cell_volume [120.9566]
_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
[
  Zr  Zr0  1  0.0000  0.0000  0.0886  1
  Ta  Ta1  1  0.0000  0.0000  0.4163  1
  Ta  Ta2  1  0.6667  0.3333  0.5905  1
  Ta  Ta3  1  0.6667  0.3333  0.9054  1
  Al  Al4  1  0.0000  0.0000  0.7476  1
  Al  Al5  1  0.6667  0.3333  0.2579  1
  C  C6  1  0.3333  0.6667  0.5031  1
  C  C7  1  0.3333  0.6667  0.9907  1
]