#------------------------------------------------------------------------------
#$Date: 2018-08-03 06:22:14 +0300 (Fri, 03 Aug 2018) $
#$Revision: 209379 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/97/1549764.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_1549764
loop_
_publ_author_name
'Hongu, H.'
'Yoshiasa, A.'
'Teshima, A.'
'Isobe, H.'
'Sugiyama, K.'
'Arima, H.'
'Nakatsuka, A.'
'Momma, K.'
'Miyawaki, R.'
_publ_section_title
;
 Crystal structure refinement and chemical formula of prosopite,
 CaAl2F4[(OH)4-xFx] x = 0.0-1.0
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              152
_journal_page_last               158
_journal_volume                  113
_journal_year                    2018
_chemical_formula_sum            'Al2 Ca0.96 F4.28 H3.72 O3.72 Sr0.04'
_chemical_name_common            prosopite
_chemical_name_mineral           prosopite
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 94.919(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7103(3)
_cell_length_b                   11.1619(5)
_cell_length_c                   7.3741(3)
_cell_volume                     550.28(4)
_cod_data_source_file            prosopite.cif
_cod_data_source_block           prosopite
_cod_original_formula_sum        'Ca0.96 Sr0.04 Al2.0 F4.28 O3.72 H3.72'
_cod_database_code               1549764
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, y, -z+1/2'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Ca1 0.964(2) 0.000000 0.46044(3) 0.250000 Uiso 0.008458 Ca
Sr1 0.036(2) 0.000000 0.46044(3) 0.250000 Uiso 0.008459 Sr
Al1 1.0 0.250000 0.250000 0.000000 Uiso 0.007420 Al
Al2 1.0 0.000000 0.14076(5) 0.250000 Uiso 0.007696 Al
F1 1.0 0.07624(12) 0.38085(7) 0.96143(11) Uiso 0.011371 F
F2 1.0 0.18263(13) 0.02445(7) 0.28587(12) Uiso 0.014368 F
O1 1.0 0.19954(14) 0.26342(8) 0.24864(12) Uiso 0.008491 O
O2 1.0 0.02486(14) 0.15354(8) 0.99625(12) Uiso 0.009063 O
H1 1.0 0.2999 0.2661 0.3325 Uiso 0.000000 H
H2 1.0 0.0338 0.0890 0.9298 Uiso 0.000000 H
