#------------------------------------------------------------------------------
#$Date: 2023-04-10 19:19:09 +0200 (Mon 10 de Apr de 2023) $
#$Revision: 282544 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/05/8100523.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100523
loop_
_publ_author_name
'Akselrud, L. G.'
'Hanfland, M.'
'Schwarz, U.'
_publ_section_title
;
Refinement of the crystal structure of Sb-I, at 2.22 Gpa
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              414
_journal_page_last               414
_journal_volume                  218
_journal_year                    2003
_chemical_formula_sum            Sb
_chemical_formula_weight         730.5
_chemical_name_common            Sb(1)
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.2687(2)
_cell_length_b                   4.2687(2)
_cell_length_c                   10.9244(6)
_cell_volume                     172.39(2)
_diffrn_ambient_pressure         2.22e+06
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    7.0359(1)
_pd_proc_ls_prof_R_factor        0.0662
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               8100523
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z
-x+y,y,z
x,x-y,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,-x+y,-z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3-x+y,2/3-x,2/3+z
1/3-y,2/3-x,2/3+z
1/3-x+y,2/3+y,2/3+z
1/3+x,2/3+x-y,2/3+z
1/3-x,2/3-y,2/3-z
1/3+y,2/3-x+y,2/3-z
1/3+x-y,2/3+x,2/3-z
1/3+y,2/3+x,2/3-z
1/3+x-y,2/3-y,2/3-z
1/3-x,2/3-x+y,2/3-z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3-x+y,1/3-x,1/3+z
2/3-y,1/3-x,1/3+z
2/3-x+y,1/3+y,1/3+z
2/3+x,1/3+x-y,1/3+z
2/3-x,1/3-y,1/3-z
2/3+y,1/3-x+y,1/3-z
2/3+x-y,1/3+x,1/3-z
2/3+y,1/3+x,1/3-z
2/3+x-y,1/3-y,1/3-z
2/3-x,1/3-x+y,1/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sb 0.0380(5) 0.0380(5) 0.0456(9) 0.0190(3) -0 -0
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_type_symbol
_atom_site_occupancy
Sb 0 0 0.23616(1) Uani 0.0405(5) 6 Sb 1.
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011099
