data_[K2Ac1Nd1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ac  1.1000  1.9500  1.2600
  Nd  1.1400  1.8500  1.2765
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.7441]
_cell_length_b [4.4656]
_cell_length_c [8.1394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [K2AcNdSe4]
_chemical_formula_sum '[K2 Ac1 Nd1 Se4]'
_cell_volume [267.0368]
_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
[
  K  K0  1  0.0000  0.5000  0.5000  1
  K  K1  1  0.5000  0.0000  0.5000  1
  Ac  Ac2  1  0.0000  0.0000  0.0000  1
  Nd  Nd3  1  0.5000  0.5000  0.0000  1
  Se  Se4  2  0.2492  0.5000  0.2164  1
  Se  Se5  2  0.2723  0.0000  0.7883  1
]