#------------------------------------------------------------------------------
#$Date: 2025-11-01 13:29:51 +0100 (Sat 01 de Nov de 2025) $
#$Revision: 303136 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/63/9016383.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_9016383
loop_
_publ_author_name
'Hatert, F.'
'Lefevre, P.'
'Fransolet, A. M.'
_publ_section_title
;
 The crystal structure of bertossaite, CaLi2[Al4(PO4)4(OH,F)4]
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1079
_journal_page_last               1087
_journal_paper_doi               10.3749/canmin.49.4.1079
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'Buranga pegmatite, Rwanda'
_chemical_formula_sum            'Al4 Ca0.87 H4 Li3.72 Na0.41 O20 P4'
_chemical_name_mineral           Bertossaite
_space_group_IT_number           72
_symmetry_space_group_name_Hall  '-I 2a 2'
_symmetry_space_group_name_H-M   'I m c b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.476
_cell_length_b                   15.744
_cell_length_c                   7.228
_cell_volume                     1305.942
_database_code_amcsd             0018635
_exptl_crystal_density_diffrn    3.184
_cod_original_formula_sum        'Li3.72 Na.41 Ca.87 Al4 P4 O20 H4'
_cod_database_code               9016383
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2+x,y,-z
+x,1/2+y,1/2-z
1/2-x,-y,z
-x,1/2-y,1/2+z
1/2+x,-y,z
+x,1/2-y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-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
Li(1) 0.50000 0.28510 0.23340 0.93000 0.02000
Na(1) 0.50000 0.28510 0.23340 0.07000 0.02000
Li(2) 0.50000 0.28140 0.32000 0.93000 0.00800
Na(2) 0.50000 0.28140 0.32000 0.07000 0.00800
Ca 0.25000 0.50000 0.50000 0.87000 0.01060
Na 0.25000 0.50000 0.50000 0.13000 0.01060
Al 0.13082 0.37439 0.14050 1.00000 0.00520
P(1) 0.25000 0.29109 0.50000 1.00000 0.00540
P(2) 0.00000 0.45694 0.76810 1.00000 0.00560
O(1) 0.14270 0.26570 0.03310 1.00000 0.01010
O(2) 0.22940 0.35120 0.33640 1.00000 0.01060
O(3) 0.00000 0.39380 0.61230 1.00000 0.01170
O(4) 0.00000 0.40490 0.95580 1.00000 0.00780
O(5) 0.10960 0.48610 0.23990 1.00000 0.00820
O-h(1) 0.00000 0.33680 0.26480 1.00000 0.00760
O-h(2) 0.25000 0.41290 0.00000 1.00000 0.00520
H(1) 0.00000 0.35720 0.37890 1.00000 0.03000
H(2) 0.25000 0.44980 0.00000 1.00000 0.04000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018635
2 ROD 1000071
3 ROD 1000249
