am trying to make POSCAR file and xyz file using vasp for NbReSi compound using VESTA. However, I notice that the number of atoms for xyz file is given as 41 whereas for POSCAR is it 36. Can anyone kind to explain why there is the difference? The cif file is given here.
#(C) 2023 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.
data_600059-ICSD
_database_code_ICSD 600059
_audit_creation_date 2013-02-01
_audit_update_record 2019-08-01
_chemical_name_common 'Niobium rhenium silicide (1/1/1)'
_chemical_formula_structural 'Nb Re Si'
_chemical_formula_sum 'Nb1 Re1 Si1'
_chemical_name_structure_type TiFeSi
_exptl_crystal_density_diffrn 11.45
_citation_title
;
Structure and superconductivity studies on ternary equiatomic silicides, MM'Si
;
_publ_section_comment 'Cell and Type only determined'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Bulletin of Materials Science' 1985 7 215 228 BUMSDW
loop_
_citation_author_citation_id
_citation_author_name
primary 'Subba Rao, G.V.'
primary 'Wagner, K.'
primary 'Balakrishnan, Geetha'
primary 'Janaki, J.'
primary 'Paulus, W.'
primary 'Schoellhorn, R.'
primary 'Subramanian, V.S.'
primary 'Poppe, U.'
_cell_length_a 7.070(5)
_cell_length_b 11.442(5)
_cell_length_c 6.606(5)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 534.39
_cell_formula_units_Z 12
_space_group_name_H-M_alt 'I m a 2'
_space_group_IT_number 46
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x+1/2, -y, z'
2 '-x+1/2, y, z'
3 '-x, -y, z'
4 'x, y, z'
5 'x, -y+1/2, z+1/2'
6 '-x, y+1/2, z+1/2'
7 '-x+1/2, -y+1/2, z+1/2'
8 'x+1/2, y+1/2, z+1/2'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Re0+ 0
Nb0+ 0
Si0+ 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Re1 Re0+ 4 a 0 0 0.2501 . 1.
Re2 Re0+ 8 c 0.0295 0.3764 0.12 . 1.
Nb1 Nb0+ 4 b 0.25 0.2004 0.2964 . 1.
Nb2 Nb0+ 4 b 0.25 0.7793 0.2707 . 1.
Nb3 Nb0+ 4 b 0.25 0.9979 0.9178 . 1.
Si1 Si0+ 4 b 0.25 0.9747 0.5055 . 1.
Si2 Si0+ 8 c 0.006 0.1675 0.9953 . 1.
#End of TTdata_600059-ICSD
There are 41 Atoms generated to show you a single unit cell, whereas, continuing towards infinite lattice, there would be 36 Atoms per unit cell. Get it?
If you have VESTA available, you would see, simpling bringing Re atoms at (0,0,0) would change no. of Atoms to 47.
The discrepancy in the number of atoms between an XYZ file and a POSCAR file could arise due to various reasons, primarily stemming from differences in file formats and how the atomic positions are represented.
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