#------------------------------------------------------------------------------
#$Date: 2023-06-27 00:41:35 +0300 (Tue, 27 Jun 2023) $
#$Revision: 1908 $
#$URL: svn://localhost/tcod/cif/30/00/01/30000105.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Theoretical Crystallography Open Database
# (TCOD), http://www.crystallography.net/tcod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_30000105
loop_
_publ_author_name
'Vaz, Pedro D.'
'Ribeiro-Claro, Paulo J. A.'
'Nolasco, Mariela M.'
_publ_section_title
;
 Shedding Light on Cuprorivaite, the Egyptian Blue Pigment: Joining
 Neutrons and Photons for a Computational Spectroscopy Study
;
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1
_journal_paper_doi               10.1021/acs.cgd.3c00211
_journal_year                    2023
_chemical_formula_sum            'Ca Cu O10 Si4'
_space_group_IT_number           130
_space_group_name_Hall           'P 4ab 2n -1ab'
_space_group_name_H-M_alt        'P 4/n c c :1'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      130
_symmetry_space_group_name_H-M   'P 4/n c c :1'
_audit_creation_date             2022-10-18
_audit_creation_method           'CASTEP optimized'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            1
_cell_length_a                   7.3766
_cell_length_b                   7.3766
_cell_length_c                   15.4347
_cell_volume                     839.867
_cod_data_source_file            EBlue_optim_CASTEP.cif
_cod_data_source_block           EBlue
_cod_depositor_comments
'Releasing structure 30000105 into public domain as published material.'
_cod_original_sg_symbol_H-M      P4/NCC
_cod_original_formula_sum        'Ca Cu Si4 O10'
_tcod_database_code              30000105
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y+1/2,x+1/2,z
y+1/2,-x+1/2,z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,-z+1/2
y,x,-z+1/2
-y,-x,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z
y,-x,-z
-y,x,-z
x,-y,z+1/2
-x,y,z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Si1 Si 0.17394 0.25110 0.64817 0.00000 Uiso 1.00
O3 O 0.04525 0.24807 0.12730 0.00000 Uiso 1.00
O4 O 0.10106 0.25131 0.91746 0.00000 Uiso 1.00
Ca0 Ca 0.00000 0.00000 0.00000 0.00000 Uiso 1.00
Cu2 Cu 0.00000 0.50000 0.41663 0.00000 Uiso 1.00
O5 O 0.20819 0.20819 0.75000 0.00000 Uiso 1.00
loop_
_atom_type_symbol
Si
O
Ca
Cu
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O5 1.623 .
Si1 O4 1.605 7_556
Si1 O3 1.649 14
Si1 O3 1.641 15
O3 Si1 1.649 14_554
O3 Si1 1.641 15_554
O4 Si1 1.605 7_556
O4 Cu2 1.980 13_565
Cu2 O4 1.980 13_564
Cu2 O4 1.980 14_554
Cu2 O4 1.980 16_454
Cu2 O4 1.980 15_554
O5 Si1 1.623 7_556