#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/34/9013448.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_9013448
loop_
_publ_author_name
'Miyake, M.'
'Ishigaki, K.'
'Suzuki, T.'
_publ_section_title
;Structure refinements of Pb2+ ion-exchanged apatites by X-ray powder
 pattern-fitting Note: Sample ClAp Locality: synthetic Note: apatite group
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              230
_journal_page_last               235
_journal_paper_doi               10.1016/0022-4596(86)90026-5
_journal_volume                  61
_journal_year                    1986
_chemical_compound_source        Synthetic
_chemical_formula_structural     Pb4Ca(PO4)3Cl
_chemical_formula_sum            'Ca1.04 Cl O12 P3 Pb3.96'
_chemical_name_mineral           Pyromorphite
_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                   9.990
_cell_length_b                   9.990
_cell_length_c                   7.276
_cell_formula_units_Z            2
_cell_volume                     628.860
_database_code_amcsd             0013570
_exptl_crystal_density_diffrn    6.245
_cod_original_formula_sum        '(Pb3.96 Ca1.04) P3 O12 Cl'
_cod_database_code               9013448
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Pb1 0.33333 0.66667 0.01300 0.69000 0.03293
Ca1 0.33333 0.66667 0.01300 0.31000 0.03293
Pb2 0.25400 0.00300 0.25000 0.86000 0.02786
Ca2 0.25400 0.00300 0.25000 0.14000 0.02786
P 0.40300 0.36500 0.25000 1.00000 0.02026
O1 0.32200 0.48100 0.25000 1.00000 0.03673
O2 0.57700 0.48600 0.25000 1.00000 0.02153
O3 0.35300 0.26700 0.06900 1.00000 0.04686
Cl 0.00000 0.00000 0.06600 0.50000 0.04686
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013570
