#------------------------------------------------------------------------------
#$Date: 2023-11-12 12:37:04 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/31/9013161.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_9013161
loop_
_publ_author_name
'Shi, N.'
'Ma, Z.'
'Li, G.'
'Yamnova, M. A.'
'Pushcharovsky, D. Y.'
_publ_section_title
;
 Structure Refinement of Monoclinic Astrophyllite
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              109
_journal_page_last               114
_journal_paper_doi               10.1107/S010876819700726X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'Fe4 H4 K2 Mg2 Na2 O30 Si8 Ti2'
_chemical_formula_weight         1202.31
_chemical_name_mineral           'Magnesium astrophyllite'
loop_
_[local]_alternative_name_id
_[local]_alternative_name_type
_[local]_alternative_name_source
_[local]_alternative_name_source_id
_[local]_alternative_name_value
1 mineral AMCSD 0009901 'Magnesium astrophyllite'
2 mineral AMCSD 0009902 Magnesioastrophyllite
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'A 2y'
_symmetry_space_group_name_H-M   'A 1 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.55
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.370
_cell_length_b                   23.129
_cell_length_c                   5.322
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298
_cell_measurement_theta_max      24
_cell_measurement_theta_min      14
_cell_volume                     1258.779
_diffrn_measurement_device       'Rigaku RASA-IIS'
_diffrn_measurement_method       2θ-ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5308
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.78
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.168
_exptl_crystal_density_meas      3.35
_exptl_crystal_density_method    'Density bottle method'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1179
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.470
_refine_diff_density_min         -1.850
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     252
_refine_ls_number_reflns         1804
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/esd_max         0.767
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(F²) + (0.1532P)² + 0.04P] where P = (Fₒ² + 2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1540
_reflns_number_observed          1720
_reflns_number_total             2473
_reflns_observed_criterion       F^2^>4\s(F^2^)
_cod_data_source_file            cifdata.txt
_cod_data_source_block           'global_9285'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F^2^) +
(0.1532P)^2^ + 0.04P] where P = (F~o~^2^ + 2F~c~^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(F^2^) + (0.1532P)^2^ +
0.04P] where P = (F~o~^2^ + 2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'K2 Na2 (Fe4 Mg2) Ti2 Si8 O30 H4'
_cod_database_code               9013161
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
-x,y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
K KNa1 0.00000 0.00470 0.00000 0.05000 0.01550
Na Na1 0.00000 0.00470 0.00000 0.95000 0.01550
Na Na2 0.50000 0.00480 0.00000 0.95000 0.01950
K KNa2 0.50000 0.00480 0.00000 0.05000 0.01950
K K1 0.50000 -0.13404 0.50000 0.90000 0.03190
Na NaK1 0.50000 -0.13404 0.50000 0.10000 0.03190
K K2 0.50000 0.14335 0.50000 1.00000 0.02930
Fe Fe1 0.00000 -0.07000 0.50000 0.90000 0.01970
Mg MgFe1 0.00000 -0.07000 0.50000 0.10000 0.01970
Fe Fe2 0.00000 0.07849 0.50000 0.95000 0.00970
Mg MgFe2 0.00000 0.07849 0.50000 0.05000 0.00970
Fe Fe3 0.00000 -0.13960 0.00000 0.70000 0.01720
Mg MgFe3 0.00000 -0.13960 0.00000 0.30000 0.01720
Fe Fe4 0.00000 0.14983 0.00000 0.55000 0.01030
Mg MgFe4 0.00000 0.14983 0.00000 0.45000 0.01030
Mg Mg1 0.00000 -0.20778 0.50000 0.60000 0.01220
Fe FeMg1 0.00000 -0.20778 0.50000 0.40000 0.01220
Mg Mg2 0.00000 0.21977 0.50000 0.50000 0.00710
Fe FeMg2 0.00000 0.21977 0.50000 0.50000 0.00710
Ti Ti 0.28802 0.00415 0.43713 1.00000 0.01100
Si Si1 0.26410 -0.21274 -0.07820 1.00000 0.01160
Si Si2 0.26490 0.22238 -0.07970 1.00000 0.01140
Si Si3 0.27100 -0.08085 -0.07040 1.00000 0.01320
Si Si4 -0.27130 0.09007 0.07900 1.00000 0.01130
O O1 0.11680 0.00270 0.40370 1.00000 0.01580
O O2 0.11460 -0.07760 -0.12850 1.00000 0.01380
O O3 -0.11420 0.08600 0.14470 1.00000 0.01790
O O4 0.34190 -0.05250 0.70370 1.00000 0.01820
O O5 0.33660 0.06250 0.69810 1.00000 0.02160
O O6 0.32930 -0.05420 0.19870 1.00000 0.01940
O O7 0.32960 0.06050 0.19460 1.00000 0.03140
O O8 0.32000 -0.14770 -0.04200 1.00000 0.01770
O O9 -0.32720 0.15870 0.06710 1.00000 0.01910
O O10 0.10410 -0.21470 -0.12660 1.00000 0.01770
O O11 -0.10970 0.22070 0.13140 1.00000 0.00930
O O12 0.32350 -0.24650 0.69240 1.00000 0.01620
O O13 0.32050 -0.24960 0.18010 1.00000 0.01680
O O14 0.10580 -0.14180 0.36430 1.00000 0.01000
O O15 -0.10100 0.15350 0.63230 1.00000 0.02250
H H1 -0.15360 0.15000 0.63000 1.00000 0.06700
H H2 0.16900 -0.11600 0.36700 1.00000 0.03200
_database_code_amcsd 0009901
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009901
2 AMCSD 0009902
