data_[Zr6C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.2547]
_cell_length_b [5.3354]
_cell_length_c [8.3928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Zr3C]
_chemical_formula_sum '[Zr6 C2]'
_cell_volume [145.7420]
_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
[
  Zr  Zr0  4  0.0000  0.2567  0.1777  1
  Zr  Zr1  2  0.0000  0.5000  0.5406  1
  C  C2  2  0.0000  0.0000  0.6620  1
]