data_[Zr18Np18Cr18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Np  1.3600  1.7500  1.0000
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3747]
_cell_length_b [5.3747]
_cell_length_c [38.2508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZrNpCr]
_chemical_formula_sum '[Zr18 Np18 Cr18]'
_cell_volume [956.9354]
_cell_formula_units_Z [18]
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  6  0.0000  0.0000  0.0373  1
  Zr  Zr1  6  0.0000  0.0000  0.1820  1
  Zr  Zr2  6  0.0000  0.0000  0.2712  1
  Np  Np3  18  0.0256  0.5128  0.7752  1
  Cr  Cr4  9  0.0000  0.5000  0.0000  1
  Cr  Cr5  6  0.0000  0.0000  0.3830  1
  Cr  Cr6  3  -0.0000  -0.0000  0.5000  1
]