data_[Zr5C3]
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 [P4/mmm]
_cell_length_a [2.9751]
_cell_length_b [2.9751]
_cell_length_c [14.0302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Zr5C3]
_chemical_formula_sum '[Zr5 C3]'
_cell_volume [124.1870]
_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  2  0.0000  0.0000  0.1969  1
  Zr  Zr1  2  0.5000  0.5000  0.4031  1
  Zr  Zr2  1  0.0000  0.0000  0.0000  1
  C  C3  2  0.5000  0.5000  0.1121  1
  C  C4  1  0.0000  0.0000  0.5000  1
]