#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011040.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_1011040
loop_
_publ_author_name
'Kokkoros, P.'
_publ_section_title
;
 Ueber die Struktur des Durangit NaAlF(AsO~4~)
;
_journal_coden_ASTM              ZEKGAX
_journal_issue                   1-6
_journal_name_full
;
 Zeitschrift f\"ur Kristallographie - Crystalline Materials
;
_journal_page_first              38
_journal_page_last               49
_journal_paper_doi               10.1524/zkri.1938.99.1.38
_journal_volume                  99
_journal_year                    1938
_chemical_compound_source        'from Durango, Mexico'
_chemical_formula_structural     'Na Al F As O4'
_chemical_formula_sum            'Al As F Na O4'
_chemical_name_mineral           Durangite
_chemical_name_systematic        'Aluminium sodium arsenate fluoride'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.22
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.53(1)
_cell_length_b                   8.46(1)
_cell_length_c                   7.00(2)
_cell_volume                     349.8
_database_code_amcsd             0010570
_exptl_crystal_density_diffrn    3.947
_cod_database_code               1011040
loop_
_space_group_symop_operation_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
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_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
As1 As5+ 4 e 0. 0.317 0.25 1. 0 d
Al1 Al3+ 4 a 0. 0. 0. 1. 0 d
Na1 Na1+ 4 e 0. 0.667 0.25 1. 0 d
F1 F1- 4 e 0. 0.944 0.25 1. 0 d
O1 O2- 8 f 0.208 0.433 0.417 1. 0 d
O2 O2- 8 f 0.092 0.211 0.097 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As5+ 5.000
Al3+ 3.000
Na1+ 1.000
F1- -1.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010570