#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/18/2001899.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_2001899
loop_
_publ_author_name
'Borel, M. M.'
'Chardon, J.'
'Grandin, A.'
'Leclaire, A.'
'Raveau, B.'
_publ_section_title
;
 Structure of a new siliconiobate K~6.5~Ca~0.75~Nb~14~Si~4~O~47~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              570
_journal_page_last               571
_journal_paper_doi               10.1107/S0108270192010254
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Ca K7 Nb14 O47 Si4'
_chemical_formula_weight         2449.22
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   9.0460(10)
_cell_length_b                   9.0460(10)
_cell_length_c                   27.8830(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     1976.0(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       Bisect
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6180
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.765
_exptl_absorpt_correction_T_max  0.8601
_exptl_absorpt_correction_T_min  0.7359
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.11
_exptl_crystal_description       Stick
_exptl_crystal_size_max          0.1136
_exptl_crystal_size_mid          0.0727
_exptl_crystal_size_min          0.0318
_refine_diff_density_max         1.8
_refine_diff_density_min         -1.1
_refine_ls_extinction_coef       4.62E-8
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.004
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1175
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = Fsin(\q/\l)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          1175
_reflns_number_total             6180
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1008.cif
_cod_data_source_block           pa1008_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = Fsin(\q/\l)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = Fsin(\q/\l)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1976.2(4)
_cod_original_formula_sum        'Ca1 K7 Nb14 O47 Si4'
_cod_database_code               2001899
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nb(1) .24520(7) .0 .04437(2)
Nb(2) .23777(6) .0 .18222(2)
Nb(3) .3333 .6667 .0
Si .3333 .6667 .19176(7)
K(1) .5924(2) .0 .10739(6)
Ca .6018(6) .0 .25
O(1) .2172(5) .0 .1106(2)
O(2) .2752(8) .0 .25
O(3) .1973(5) .0 .5328(2)
O(4) .1744(5) .0 .6862(2)
O(5) .3333 .6667 .25
O(6) .1817(4) .4856(4) .17310(10)
O(7) .1684(4) .4815(4) .45840(10)
