data_[Cr2Ni4B4C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.2066]
_cell_length_b [3.2066]
_cell_length_c [11.0035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CrNi2B2C]
_chemical_formula_sum '[Cr2 Ni4 B4 C2]'
_cell_volume [113.1414]
_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
[
  Cr  Cr0  2  0.0000  0.0000  0.9606  1
  Ni  Ni1  4  0.0000  0.5000  0.2577  1
  B  B2  2  0.0000  0.0000  0.3715  1
  B  B3  2  0.0000  0.0000  0.6424  1
  C  C4  2  0.0000  0.0000  0.5082  1
]