JSmol

CIF file

#(C) 2022 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_164572-ICSD
_database_code_ICSD 164572
_audit_creation_date 2010-02-01
_chemical_name_common 'Zirconium - alpha'
_chemical_formula_structural Zr
_chemical_formula_sum Zr1
_chemical_name_structure_type hcp#Mg
_exptl_crystal_density_diffrn 6.5
_diffrn_ambient_temperature 293.
_citation_title 'Neutron scattering studies of ordered gamma-(Zr D)'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Physics: Condensed Matter' 1994 6 8977 8988 JCOMEL
loop_
_citation_author_citation_id
_citation_author_name
primary 'Kolesnikov, A.I.'
primary 'Balagurov, A.M.'
primary 'Bashkin, I.O.'
primary 'Belushkin, A.V.'
primary 'Ponyatovsky, E.G.'
primary 'Prager, M.'
_cell_length_a 3.2332(4)
_cell_length_b 3.2332(4)
_cell_length_c 5.1466(10)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 46.59
_cell_formula_units_Z 2
_space_group_name_H-M_alt 'P 63/m m c'
_space_group_IT_number 194
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, x-y, -z+1/2'
2 '-x+y, y, -z+1/2'
3 '-y, -x, -z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, -z+1/2'
6 'x, y, -z+1/2'
7 '-x, -x+y, z+1/2'
8 'x-y, -y, z+1/2'
9 'y, x, z+1/2'
10 'x-y, x, z+1/2'
11 'y, -x+y, z+1/2'
12 '-x, -y, z+1/2'
13 '-x, -x+y, -z'
14 'x-y, -y, -z'
15 'y, x, -z'
16 'x-y, x, -z'
17 'y, -x+y, -z'
18 '-x, -y, -z'
19 'x, x-y, z'
20 '-x+y, y, z'
21 '-y, -x, z'
22 '-x+y, -x, z'
23 '-y, x-y, z'
24 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0+ 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
Zr1 Zr0+ 2 c 0.3333 0.6667 0.25 . 1.
#End of TTdata_164572-ICSD