The material described by NaBeAs crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to six equivalent Be(1) and six equivalent As(1) atoms to form a mixture of face and edge-sharing NaBe6As6 cuboctahedra. Be(1) is bonded in a trigonal planar geometry to six equivalent Na(1) and three equivalent As(1) atoms. As(1) is bonded in a distorted trigonal planar geometry to six equivalent Na(1) and three equivalent Be(1) atoms. is represented by the CIF card [CIF]
data_NaBeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.818
_cell_length_b   3.818
_cell_length_c   8.844
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   111.662
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Na  Na1  1  0.000  0.000  0.500  1.0
  Be  Be2  1  0.667  0.333  0.250  1.0
  Be  Be3  1  0.333  0.667  0.750  1.0
  As  As4  1  0.333  0.667  0.250  1.0
  As  As5  1  0.667  0.333  0.750  1.0
[/CIF]
.
The material described by NaBeAs crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to six equivalent Be(1) and six equivalent As(1) atoms to form a mixture of face and edge-sharing NaBe6As6 cuboctahedra. Be(1) is bonded in a trigonal planar geometry to six equivalent Na(1) and three equivalent As(1) atoms. As(1) is bonded in a distorted trigonal planar geometry to six equivalent Na(1) and three equivalent Be(1) atoms. is represented by the CIF card [CIF]
data_NaBeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.818
_cell_length_b   3.818
_cell_length_c   8.844
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   111.662
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Na  Na1  1  0.000  0.000  0.500  1.0
  Be  Be2  1  0.667  0.333  0.250  1.0
  Be  Be3  1  0.333  0.667  0.750  1.0
  As  As4  1  0.333  0.667  0.250  1.0
  As  As5  1  0.667  0.333  0.750  1.0
[/CIF]
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