##############################################################################
###      FullProf-generated CIF output file  (version: May 2011)           ###
###      Template of CIF submission form for structure report              ###
##############################################################################
 
# This file has been generated using FullProf.2k taking one example of 
# structure report provided by Acta Cryst. It is given as a 'template' with 
# filled structural items. Many other items are left unfilled and it is the  
# responsibility of the user to properly fill or suppress them. In principle 
# all question marks '?' should be replaced by the appropriate text or 
# numerical value depending on the kind of CIF item. 
# See the document: cif_core.dic (URL: http://www.iucr.org) for details. 
 
# Please notify any error or suggestion to: 
#           Juan Rodriguez-Carvajal (jrc@ill.eu)
# Improvements will be progressively added as needed.
 
#=============================================================================
 data_global
#=============================================================================
 
#=============================================================================
# If more than one structure is reported, the remaining sections should be 
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.
 
data_Ta6Cl14(H2O)7                 
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             ?
_chemical_formula_weight          ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
ta    29.20240   1.77333  15.22930   9.37046  14.51350   0.29598
       4.76492  63.36440   9.24354  -6.35100   5.27100
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
br    17.17890   2.17230   5.23580  16.57960   5.63770   0.26090
       3.98510  41.43280   2.95570  -0.76700   1.28300
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o      3.04850  13.27710   2.28680   5.70110   1.54630   0.32390
       0.86700  32.90890   0.25080   0.04700   0.03200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'P -3 1 m'
_symmetry_space_group_name_Hall      '-P 3 2'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'y,x,z'
'x-y,-y,z'
'-x,-x+y,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'-y,-x,-z'
'-x+y,y,-z'
'x,x-y,-z'
 
_cell_length_a                       9.8137(10)
_cell_length_b                       9.8137(10)
_cell_length_c                       9.0352(10)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         753.59(14)
_cell_formula_units_Z                1
_cell_measurement_temperature        293(2)
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
_pd_spec_size_axial               ?       # perpendicular to 
                                          # equatorial plane
_pd_spec_size_equat               ?       # parallel to 
                                          # scattering vector
                                          # in transmission
_pd_spec_size_thick               ?       # parallel to 
                                          # scattering vector
                                          # in reflection
 
# The next five fields are character fields that describe the specimen.
 
_pd_spec_mounting                         # This field should be
                                          # used to give details of the 
                                          # container.
; ?
;
_pd_spec_mount_mode               ?       # options are 'reflection'
                                          # or 'transmission'
_pd_spec_shape                    ?       # options are 'cylinder' 
                                          # 'flat_sheet' or 'irregular'
_pd_char_particle_morphology      ?
_pd_char_colour                   ?       # use ICDD colour descriptions
 
# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        
 
_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?
 
# The next four fields are normally only needed for transmission experiments.
 
_exptl_absorpt_coefficient_mu        ?
_exptl_absorpt_correction_type       ?
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min      ?
_exptl_absorpt_correction_T_max      ?
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          293(2)
_diffrn_source              'conventional X-ray tube' 
_diffrn_radiation_type     'X-ray' 
_diffrn_source_target      Cu
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           ?
_diffrn_detector_area_resol_mean     ? # Not in version 2.0.1
_diffrn_detector                     ?
_diffrn_detector_type                ? # make or model of detector
_pd_meas_scan_method      ?   # options are 'step', 'cont',
                              # 'tof', 'fixed' or
                              # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         4825
_pd_meas_2theta_range_min         5.00000
_pd_meas_2theta_range_max         99.99903
_pd_meas_2theta_range_inc         0.019693
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; ?
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      Pseudo-Voigt
_pd_proc_ls_background_function   Manual
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                5.6262
_pd_proc_ls_prof_wR_factor               7.9862
_pd_proc_ls_prof_wR_expected             6.4936
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               36.9409
_pd_proc_ls_prof_cwR_factor              26.3075
_pd_proc_ls_prof_cwR_expected            21.3908
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 1.5125
_pd_proc_ls_prof_echi2                1.5627
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                13.0398
_refine_ls_number_reflns                   336
_refine_ls_number_parameters                24
_refine_ls_number_restraints                 0
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                4.9921
_pd_proc_2theta_range_max               99.9911
_pd_proc_2theta_range_inc              0.019693
_pd_proc_wavelength                    1.540560
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Ta1A  0.222(2)  0.00000  0.192(2)  0.00000  1.00000 Uiso Ta    
 Ta1B  0.1643(13)  0.00000  0.1030(11)  0.00000  1.99994 Uiso Ta    
 Br1A  0.120(4)  0.00000  0.812(4)  0.00000  1.00000 Uiso BR    
 Br1B  0.2107(20)  0.00000  0.662(2)  0.00000  1.99994 Uiso BR    
 Br2  0.2113(8)  0.7888(8)  0.00000  0.00000  2.99994 Uiso BR    
 Br3  0.414(4)  0.00000  0.314(4)  0.00000  1.00000 Uiso BR    
 O1  0.368(9)  0.00000  0.417(12)  0.00000  2.00018 Uiso O     
 O2  0.156(5)  0.844(5)  0.50000  0.00000  1.49997 Uiso O     
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 
# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 
 
loop_
   _geom_bond_atom_site_label_1
   _geom_bond_atom_site_label_2
   _geom_bond_distance
   _geom_bond_site_symmetry_2
   _geom_bond_publ_flag
Ta1A  Ta1B  0.98(2)       1_555 ?
Ta1A  Br1A  1.89(4)       8_556 ?
Ta1A  Br1A  1.89(4)       9_556 ?
Ta1A  Br1B  2.501(19)     8_556 ?
Ta1A  Br1B  2.501(19)     9_556 ?
Ta1A  Br2   2.664(15)     1_545 ?
Ta1A  Br2   2.664(14)     5_665 ?
Ta1A  Br3   2.18(5)       1_555 ?
Ta1A  O1    2.49(10)      1_555 ?
Ta1B  Ta1A  0.98(2)       1_555 ?
Ta1B  Ta1B  2.793(16)     2_555 ?
Ta1B  Ta1B  2.793(16)     3_555 ?
Ta1B  Ta1B  2.463(12)     8_555 ?
Ta1B  Ta1B  2.463(12)     9_555 ?
Ta1B  Br1A  2.66(4)       1_554 ?
Ta1B  Br1A  2.89(4)       7_556 ?
Ta1B  Br1A  1.64(3)       8_556 ?
Ta1B  Br1A  1.64(3)       9_556 ?
Ta1B  Br1B  2.837(16)     8_556 ?
Ta1B  Br1B  2.837(16)     9_556 ?
Ta1B  Br2   2.516(12)     1_545 ?
Ta1B  Br2   2.516(10)     5_665 ?
Br1A  Ta1A  1.889(2)      8_556 ?
Br1A  Ta1A  1.889(2)      9_556 ?
Br1A  Ta1B  2.66(4)       1_556 ?
Br1A  Ta1B  2.89(4)       7_556 ?
Br1A  Ta1B  1.636(20)     8_556 ?
Br1A  Ta1B  1.636(20)     9_556 ?
Br1A  Br1A  2.04(5)       2_555 ?
Br1A  Br1A  2.04(5)       3_555 ?
Br1A  Br1B  1.62(4)       1_555 ?
Br1B  Ta1A  2.501(17)     8_556 ?
Br1B  Ta1A  2.501(17)     9_556 ?
Br1B  Ta1B  2.837(19)     8_556 ?
Br1B  Ta1B  2.837(19)     9_556 ?
Br1B  Br1A  1.62(4)       1_555 ?
Br1B  O1    2.70(10)      1_555 ?
Br1B  O2    1.99(3)       1_545 ?
Br1B  O2    1.99(3)       5_665 ?
Br2   Ta1A  2.664(15)     1_565 ?
Br2   Ta1A  2.66(2)       8_565 ?
Br2   Ta1B  2.516(12)     1_565 ?
Br2   Ta1B  2.516(15)     8_565 ?
Br3   Ta1A  2.18(5)       1_555 ?
Br3   O1    1.03(11)      1_555 ?
Br3   O2    2.78(5)       1_545 ?
Br3   O2    2.78(6)       5_665 ?
O1    Ta1A  2.49(10)      1_555 ?
O1    Br1B  2.70(10)      1_555 ?
O1    Br3   1.03(11)      1_555 ?
O1    O1    2.99(13)      7_656 ?
O1    O2    2.01(8)       1_545 ?
O1    O2    2.01(9)       5_665 ?
O2    Br1B  1.99(3)       1_565 ?
O2    Br1B  1.99(4)       8_566 ?
O2    Br3   2.78(5)       1_565 ?
O2    Br3   2.78(4)       8_566 ?
O2    O1    2.01(8)       1_565 ?
O2    O1    2.01(6)       8_566 ?
O2    O2    2.65(6)       5_675 ?
O2    O2    2.65(6)       6_555 ?
 
#=============================================================================
 
#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================
 
# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
