#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001347.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_1001347
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Synthese et structure du borouranate de calcium: Ca B₂ U₂ O₁₀.
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1247
_journal_page_last               1250
_journal_volume                  43
_journal_year                    1987
_chemical_formula_structural     'Ca B2 U2 O10'
_chemical_formula_sum            'B2 Ca O10 U2'
_chemical_name_systematic        'Calcium diboron diuranium decaoxide'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.97(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.512(3)
_cell_length_b                   8.169(2)
_cell_length_c                   6.582(1)
_cell_volume                     881.3
_refine_ls_R_factor_all          0.028
_cod_database_code               1001347
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 2 a 0. 0. 0. 1. 0 d
U2 U6+ 2 a 0. 0.5001(3) 0. 1. 0 d
U3 U6+ 4 c 0.12015(1) 0.0005(2) 0.55893(3) 1. 0 d
Ca1 Ca2+ 4 c 0.3370(1) -0.0041(8) 0.4172(2) 1. 0 d
B1 B3+ 4 c 0.1966(4) -0.0078(37) 0.0767(9) 1. 0 d
B2 B3+ 4 c 0.3032(4) 0.0004(25) 0.8386(10) 1. 0 d
O1 O2- 4 c 0.1891(3) -0.0044(22) 0.2788(7) 1. 0 d
O2 O2- 4 c 0.4503(3) -0.0129(19) 0.2290(7) 1. 0 d
O3 O2- 4 c 0.2778(3) 0.0019(21) 0.0316(7) 1. 0 d
O4 O2- 4 c 0.8673(3) 0.0067(12) 0.0725(6) 1. 0 d
O5 O2- 4 c 0.3813(3) 0.0166(12) 0.8072(8) 1. 0 d
O6 O2- 4 c 0.6076(5) 0.2768(9) 0.5421(11) 1. 0 d
O7 O2- 4 c 0.0095(3) 0.0293(6) 0.3109(7) 1. 0 d
O8 O2- 4 c 0.2507(3) 0.0399(9) 0.6747(9) 1. 0 d
O9 O2- 4 c 0.1382(5) 0.217(1) 0.5818(12) 1. 0 d
O10 O2- 4 c 0.0108(17) 0.2267(23) 0.0553(33) 0.5 0 d
O11 O2- 4 c -0.0107(23) 0.7694(22) -0.0372(31) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Ca2+ 2.000
B3+ 3.000
O2- -2.000
