#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/68/2016891.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_2016891
loop_
_publ_author_name
'Gueho, C.'
'Borel, M. M.'
'Grandin, A.'
'Leclaire, A.'
'Raveau, B.'
_publ_section_title
;
 Structure of Ba~0.84~Rb₃Nb₈P₅O₃₄
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2066
_journal_page_last               2067
_journal_paper_doi               10.1107/S0108270192006784
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Ba0.84 Nb8 O34 P5 Rb3'
_chemical_formula_weight         1814
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2'
_symmetry_space_group_name_H-M   'P -4 m 2'
_atom_type_scat_source           'International Tables Vol IV'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   10.6604(8)
_cell_length_b                   10.6604(8)
_cell_length_c                   6.4434(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      25
_cell_measurement_theta_min      18
_cell_volume                     732.20(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'Bisecting geometry with ω--4/3θ'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3414
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.2
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.11
_exptl_crystal_description       Rod
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.026
_refine_diff_density_max         2.7
_refine_ls_goodness_of_fit_obs   1.009
_refine_ls_number_parameters     70
_refine_ls_number_reflns         975
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = F sin(θ/λ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          975
_reflns_number_total             3414
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1000.cif
_cod_data_source_block           pa1000_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Ba0.84 Rb3 Nb8 P5 O34'
_cod_database_code               2016891
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba .5 .5 .5
Rb(1) .0 .0 .5
Rb(2) .0 .5 .2912(4)
Nb(1) .5 .18040(10) .1991(2)
Nb(2) .17662(7) .17662(7) .0
P(1) .5 .5 .0
P(2) .2423(2) .2423(2) .5
O(1) .5 .0 .256(2)
O(2) .3658(5) .1746(7) .0250(10)
O(3) .3811(7) .2211(8) .4510(10)
O(4) .5 .3840(10) .143(2)
O(5) .1780(10) .0 .032(2)
O(6) .1611(6) .2017(6) .3130(10)
_cod_duplicate_entry 1001535
