data_[Zr4Fe8B4C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3473]
_cell_length_b [9.9616]
_cell_length_c [6.4695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrFe2BC]
_chemical_formula_sum '[Zr4 Fe8 B4 C4]'
_cell_volume [215.7205]
_cell_formula_units_Z [4]
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  0.4517  0.7500  1.0
  Fe  Fe1  8  0.0000  0.1759  0.5640  1.0
  B  B2  4  0.0000  0.2664  0.2500  1.0
  C  C3  4  0.0000  0.0000  0.0000  1.0
]