#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:30:10 +0100 (lun 21 de mar de 2016) $
#$Revision: 178481 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/02/4030231.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_4030231
loop_
_publ_author_name
'Champarnaud-Mesjard, J.-C.'
'Mercurio, D.'
'Frit, B.'
'Follet-Houttemane, C.'
'Boivin, J.-C.'
'Roult, G.'
_publ_section_title
;
 Single crystal X-ray and powder neutron diffraction study of the A-La2O3
 type Bi(1-x)PbxF(2xy)O(1.5-0.5x-xy) solid solution
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              137
_journal_page_last               153
_journal_volume                  26
_journal_year                    1989
_chemical_formula_sum            'Bi F O2 Pb'
_chemical_formula_weight         467.18
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.101(2)
_cell_length_b                   4.101(2)
_cell_length_c                   6.087(2)
_cell_volume                     88.66(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    93.1
_exptl_crystal_density_diffrn    8.64
_exptl_crystal_density_meas      8.60
_refine_ls_number_reflns         176
_refine_ls_R_factor_gt           0.039
_cod_data_source_file            EJSSIC-1989-26-137-153-1.cif
_cod_data_source_block           BiPbFO2-X-ray
_cod_original_cell_volume        20
_cod_database_code               4030231
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 -x,-x+y,-z
6 x-y,-y,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z
11 x,x-y,z
12 -x+y,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O O Uiso 0.261(5) 0.521(5) 0.635(7) 0.333 0.038(9)
Bi Bi Uiso 0.33333 0.66667 0.2663(2) 0.500 0.0266(13)
Pb Pb Uiso 0.33333 0.66667 0.2663(2) 0.500 0.0266(13)
F1 F Uiso 0.00000 0.00000 0.00000 0.700 0.047(3)
F2 F Uiso 0.00000 0.00000 0.37(3) 0.150 0.05(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O O O 60(3) 2_665 3_565 yes
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
O O 0.90(3) 2_665 yes
O O 0.90(3) 3_565 yes
