#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/42/9004200.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9004200
loop_
_publ_author_name
'Dai, Y. S.'
'Hughes, J. M.'
_publ_section_title
;
 Crystal-structure refinements of vanadinite and pyromorphite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              189
_journal_page_last               192
_journal_volume                  27
_journal_year                    1989
_chemical_formula_sum            'Cl O12 Pb5 V3'
_chemical_name_mineral           Vanadinite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.3174
_cell_length_b                   10.3174
_cell_length_c                   7.3378
_cell_formula_units_Z            2
_cell_volume                     676.452
_database_code_amcsd             0005225
_exptl_crystal_density_diffrn    6.953
_cod_original_formula_sum        'Pb5 V3 O12 Cl'
_cod_database_code               9004200
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x,-y,-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
Pb1 0.01658 0.01658 0.00682 0.00829 0.00000 0.00000
Pb2 0.01011 0.01537 0.01991 0.00627 0.00000 0.00000
V 0.00971 0.00930 0.00191 0.00506 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.33333 0.66667 0.00770 ?
Pb2 0.25484 0.01209 0.25000 ?
V 0.40970 0.38400 0.25000 ?
O1 0.33300 0.49700 0.25000 0.00320
O2 0.59900 0.48500 0.25000 0.00390
O3 0.35900 0.26900 0.06500 0.00600
Cl 0.00000 0.00000 0.00000 0.00480
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005225
