#------------------------------------------------------------------------------
#$Date: 2021-06-29 11:31:53 +0100 (Tue, 29 Jun 2021) $
#$Revision: 266776 $
#$URL: svn://www.crystallography.net/cod/cif/3/50/01/3500119.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_3500119
loop_
_publ_author_name
'Joachim Angelkort'
'Natalie Froese'
'Marcel Mix'
_journal_name_full               'Personal communication to COD'
_journal_year                    2021
_chemical_formula_sum            'C Al4 Li2 O15'
_chemical_formula_weight         385.9
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           'Jana2006 Version : 30/11/2020'
_cell_angle_alpha                90
_cell_angle_beta                 102.43
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.087
_cell_length_b                   8.82
_cell_length_c                   7.7762
_cell_measurement_temperature    293
_cell_volume                     340.719
_diffrn_ambient_temperature      293
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.54187
_exptl_absorpt_coefficient_mu    3.977
_exptl_crystal_density_diffrn    1.8807
_exptl_crystal_F_000             208
_cod_data_source_file            Li2CO3-LDH.cif
_cod_data_source_block           global
_cod_original_cell_volume        340.7191
_cod_original_formula_sum        'C1 Al4 Li2 O15'
_cod_database_code               3500119
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li Li 0 0 0 Uiso -0.0984(10) 2 1 d . . .
Al Al 0 0.3243(15) 0 Uiso 0.288(4) 4 1 d . . .
O1 O 0.872(6) 0.1739(9) 0.1279(7) Uiso 0.183(3) 8 1 d . . .
O2 O 0.401(6) 0 0.119(2) Uiso 0.218(7) 4 1 d . . .
O3 O 0 0.5 0.5 Uiso 0.45(3) 2 1 d . . .
O4 O 0 0.1789(18) 0.5 Uiso 0.257(5) 4 1 d . . .
C C 0.158(14) 0.5 0.434(11) Uiso 0.17(4) 4 0.25 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Al 0.2130 0.2455 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Li 0.0008 0.0003 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'