data_[Ca2Np2Ni2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Np  1.3600  1.7500  1.0000
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4725]
_cell_length_b [5.5966]
_cell_length_c [7.8968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaNpNiS4]
_chemical_formula_sum '[Ca2 Np2 Ni2 S8]'
_cell_volume [274.6428]
_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
[
  Ca  Ca0  2  0.2705  0.2500  0.0649  1
  Np  Np1  2  0.2545  0.2500  0.5608  1
  Ni  Ni2  2  0.2363  0.7500  0.3248  1
  S  S3  4  0.0188  0.5134  0.7423  1
  S  S4  2  0.4264  0.7500  0.5985  1
  S  S5  2  0.4373  0.7500  0.1355  1
]