data_[Np1Sc1Cr2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Np  1.3600  1.7500  1.0000
  Sc  1.3600  1.6000  0.8850
  Cr  1.6600  1.4000  0.9400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3269]
_cell_length_b [5.4315]
_cell_length_c [5.7105]
_cell_angle_alpha [62.9126]
_cell_angle_beta [89.7844]
_cell_angle_gamma [61.0017]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NpScCr2O6]
_chemical_formula_sum '[Np1 Sc1 Cr2 O6]'
_cell_volume [123.5631]
_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
[
  Sc  Sc0  1  0.3146  0.3762  0.9433  1
  Np  Np1  1  0.8079  0.3878  0.4254  1
  Cr  Cr2  1  0.0151  0.9719  0.0406  1
  Cr  Cr3  1  0.5206  0.9535  0.5620  1
  O  O4  1  0.1121  0.5119  0.2258  1
  O  O5  1  0.2235  0.8601  0.7612  1
  O  O6  1  0.3827  0.8886  0.2514  1
  O  O7  1  0.6230  0.1554  0.7572  1
  O  O8  1  0.7267  0.1355  0.2494  1
  O  O9  1  0.9354  0.4359  0.7685  1
]