The compound described by NaCl is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P-62m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. In the second Na site, Na(2) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded to three equivalent Na(1) and three equivalent Na(2) atoms to form a mixture of edge, face, and corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second Cl site, Cl(1) is bonded to three equivalent Na(1) and three equivalent Na(2) atoms to form a mixture of edge, face, and corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. is represented by the CIF file [CIF]
data_NaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.926
_cell_length_b   3.926
_cell_length_c   7.095
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   94.694
_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
  Cl  Cl0  1  0.000  0.000  0.750  1.0
  Cl  Cl1  1  0.000  0.000  0.250  1.0
  Na  Na2  1  0.667  0.333  0.500  1.0
  Na  Na3  1  0.333  0.667  1.000  1.0
[/CIF]
.
The compound described by NaCl is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P-62m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. In the second Na site, Na(2) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded to three equivalent Na(1) and three equivalent Na(2) atoms to form a mixture of edge, face, and corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second Cl site, Cl(1) is bonded to three equivalent Na(1) and three equivalent Na(2) atoms to form a mixture of edge, face, and corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. is represented by the CIF file [CIF]
data_NaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.926
_cell_length_b   3.926
_cell_length_c   7.095
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   94.694
_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
  Cl  Cl0  1  0.000  0.000  0.750  1.0
  Cl  Cl1  1  0.000  0.000  0.250  1.0
  Na  Na2  1  0.667  0.333  0.500  1.0
  Na  Na3  1  0.333  0.667  1.000  1.0
[/CIF]
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