#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100055.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_1100055
loop_
_publ_author_name
'Zhang, Y'
'Liang, J'
'Chen, X'
'He, M'
'Xu, T'
_publ_section_title
;
A structural study of Ca₃La₃(BO₃)₅
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              96
_journal_page_last               99
_journal_paper_doi               10.1016/S0925-8388(01)01405-0
_journal_volume                  327
_journal_year                    2001
_chemical_formula_structural     'Ca3 La3 B5 O15'
_chemical_formula_sum            'B5 Ca3 La3 O15'
_chemical_name_systematic
;
Calcium Lanthanum Boron Oxide (3/3/5/15)
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.5319(3)
_cell_length_b                   10.5319(3)
_cell_length_c                   6.4077(1)
_cell_volume                     615.53
_refine_ls_R_factor_all          0.08
_cod_database_code               1100055
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,1/2+z
y,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-x+y,y,z
x,x-y,z
y,x,1/2+z
x-y,-y,1/2+z
-x,-x+y,1/2+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
B1 B3+ 2 a 0. 0. 0.7520(4) 1. 0 d
B2 B3+ 2 b 0.3333 0.6667 0.3933(6) 1. 0 d
B3 B3+ 6 c 0.8033(6) -0.8033(6) 0.4614(8) 1. 0 d
Ca1 Ca2+ 6 c 0.5271(1) -0.5271(1) 0.2366(5) 1. 0 d
La1 La3+ 6 c 0.8440(1) -0.8440(1) -0.0826(2) 1. 0 d
O1 O2- 12 d 0.3738(4) 0.0668(4) 0.5516(9) 1. 0 d
O2 O2- 6 c 0.9269(2) -0.9269(3) 0.2566(4) 1. 0 d
O3 O2- 6 c 0.4087(2) -0.4087(2) 0.3993(9) 1. 0 d
O4 O2- 6 c 0.7750(3) -0.7750(3) -0.2691(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
B3+ 3.000
Ca2+ 2.000
La3+ 3.000
O2- -2.000
