data_[Cr3Ni12Mo1]
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
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5776]
_cell_length_b [3.5776]
_cell_length_c [14.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cr3Ni12Mo]
_chemical_formula_sum '[Cr3 Ni12 Mo1]'
_cell_volume [183.5384]
_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
[
  Cr  Cr0  2  0.0000  0.0000  0.2560  1
  Cr  Cr1  1  0.0000  0.0000  0.5000  1
  Ni  Ni2  4  0.0000  0.5000  0.1262  1
  Ni  Ni3  4  0.0000  0.5000  0.3768  1
  Ni  Ni4  2  0.5000  0.5000  0.2512  1
  Ni  Ni5  1  0.5000  0.5000  0.0000  1
  Ni  Ni6  1  0.5000  0.5000  0.5000  1
  Mo  Mo7  1  0.0000  0.0000  0.0000  1
]