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nacl.cif
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nacl.cif
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# generated using pymatgen
data_NaCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69169400
_cell_length_b 5.69169400
_cell_length_c 5.69169400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCl
_chemical_formula_sum 'Na4 Cl4'
_cell_volume 184.38459333
_cell_formula_units_Z 4
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 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.00000000 0.50000000 0.50000000 1
Na Na2 1 0.50000000 0.00000000 0.50000000 1
Na Na3 1 0.50000000 0.50000000 0.00000000 1
Cl Cl4 1 0.50000000 0.00000000 0.00000000 1
Cl Cl5 1 0.50000000 0.50000000 0.50000000 1
Cl Cl6 1 0.00000000 0.00000000 0.50000000 1
Cl Cl7 1 0.00000000 0.50000000 0.00000000 1