data_[Cr6Ni6]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.4002]
_cell_length_b [2.4368]
_cell_length_c [6.0210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CrNi]
_chemical_formula_sum '[Cr6 Ni6]'
_cell_volume [133.6643]
_cell_formula_units_Z [6]
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  0.0033  0.0000  0.9951  1.0
  Cr  Cr1  2  0.3286  0.0000  0.6627  1.0
  Cr  Cr2  2  0.3890  0.0000  0.2840  1.0
  Ni  Ni3  2  0.0554  0.0000  0.6118  1.0
  Ni  Ni4  2  0.1652  0.5000  0.3301  1.0
  Ni  Ni5  2  0.2251  0.5000  0.9496  1.0
]