data_[Ca2Np1Sc1P4]
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
  Sc  1.3600  1.6000  0.8850
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8081]
_cell_length_b [3.9945]
_cell_length_c [6.9617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2NpScP4]
_chemical_formula_sum '[Ca2 Np1 Sc1 P4]'
_cell_volume [179.0761]
_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  0.0000  0.5000  0.5000  1
  Ca  Ca1  1  0.5000  0.0000  0.5000  1
  Np  Np2  1  0.0000  0.0000  0.0000  1
  Sc  Sc3  1  0.5000  0.5000  0.0000  1
  P  P4  2  0.2418  0.5000  0.2221  1
  P  P5  2  0.2567  0.0000  0.7796  1
]