data_[Ca6Np2P8]
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
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.0410]
_cell_length_b [8.1636]
_cell_length_c [7.0610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ca3NpP4]
_chemical_formula_sum '[Ca6 Np2 P8]'
_cell_volume [381.6850]
_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  0.0000  0.3773  0.2500  1
  Ca  Ca1  2  0.5000  0.1254  0.2500  1
  Ca  Ca2  2  0.5000  0.3804  0.7500  1
  Np  Np3  2  0.0000  0.1301  0.7500  1
  P  P4  4  0.2161  0.1075  0.5016  1
  P  P5  4  0.2375  0.3552  0.9793  1
]