data_[Ca1Np1S3]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2257]
_cell_length_b [5.2475]
_cell_length_c [5.2581]
_cell_angle_alpha [94.5270]
_cell_angle_beta [91.6537]
_cell_angle_gamma [93.2541]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaNpS3]
_chemical_formula_sum '[Ca1 Np1 S3]'
_cell_volume [143.4249]
_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
[
  Ca  Ca0  1  0.0301  0.8064  0.0545  1
  Np  Np1  1  0.4823  0.5254  0.4927  1
  S  S2  1  0.4387  0.0294  0.4355  1
  S  S3  1  0.5066  0.5566  0.9917  1
  S  S4  1  0.9824  0.5723  0.5257  1
]