data_[Zr3Nb1Al2C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Nb  1.6000  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 [3.2687]
_cell_length_b [3.2687]
_cell_length_c [14.4311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zr3Nb(AlC)2]
_chemical_formula_sum '[Zr3 Nb1 Al2 C2]'
_cell_volume [133.5340]
_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  0.5928  1
  Zr  Zr1  1  0.3333  0.6667  0.0834  1
  Zr  Zr2  1  0.3333  0.6667  0.4135  1
  Nb  Nb3  1  0.0000  0.0000  0.9104  1
  Al  Al4  1  0.0000  0.0000  0.2482  1
  Al  Al5  1  0.3333  0.6667  0.7566  1
  C  C6  1  0.6667  0.3333  0.5026  1
  C  C7  1  0.6667  0.3333  0.9925  1
]