data_[Ca1Np1Tl2Se4]
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
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3062]
_cell_length_b [4.2590]
_cell_length_c [8.0699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaNp(TlSe2)2]
_chemical_formula_sum '[Ca1 Np1 Tl2 Se4]'
_cell_volume [239.4882]
_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  0.5000  0.5000  0.0000  1
  Np  Np1  1  0.0000  0.0000  0.0000  1
  Tl  Tl2  1  0.0000  0.5000  0.5000  1
  Tl  Tl3  1  0.5000  0.0000  0.5000  1
  Se  Se4  2  0.2216  0.5000  0.2039  1
  Se  Se5  2  0.2484  0.0000  0.7946  1
]