#------------------------------------------------------------------------------
#$Date: 2021-10-20 09:22:15 +0300 (Wed, 20 Oct 2021) $
#$Revision: 270051 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565024.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_1565024
loop_
_publ_author_name
'Yamamoto, H.'
'Sakakura, T.'
'Jeschke, H.O.'
'Kabeya, N.'
'Hayashi, K.'
'Ishikawa, Y.'
'Fujii, Y.'
'Kishimoto, S.'
'Sagayama, H.'
'Shigematsu, K.'
'Azuma, M.'
'Ochiai, A.'
'Noda, Y.'
'Kimura, H.'
_publ_section_title
;
 Quantum spin fluctuations and hydrogen bond network in the
 antiferromagnetic natural mineral henmilite
;
_journal_name_full               'Physical Review Materials'
_journal_page_first              104405-1
_journal_page_last               104405-8
_journal_paper_doi               10.1103/PhysRevMaterials.5.104405
_journal_volume                  5
_journal_year                    2021
_chemical_formula_sum            'B2 Ca2 Cu H12 O12'
_chemical_name_common            Ca2Cu(OH)4[B(OH)4]2
_chemical_name_mineral           henmilite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                109.68(2)
_cell_angle_beta                 91.516(17)
_cell_angle_gamma                83.710(19)
_cell_formula_units_Z            2
_cell_length_a                   11.538(2)
_cell_length_b                   7.989(3)
_cell_length_c                   5.6504(13)
_cell_volume                     487.4(2)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            henmilite.cif
_cod_data_source_block           henmilite
_cod_original_cell_volume        487.431740
_cod_original_formula_sum        'Ca2 Cu B2 O12 H12'
_cod_database_code               1565024
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Cu1 1.0 0.251788(4) -0.001369(6) 0.504840(9) Uani 0.010581(14) Cu
Ca1 1.0 0.496140(7) 0.758089(11) 0.279826(15) Uani 0.009949(17) Ca
Ca2 1.0 0.004036(7) 0.239999(11) 0.731612(15) Uani 0.009978(17) Ca
B1 1.0 0.10989(4) 0.59223(6) 0.74874(9) Uani 0.01001(8) B
B2 1.0 0.38913(4) 0.40622(6) 0.24391(9) Uani 0.01006(8) B
O1 1.0 0.33026(3) 0.92969(5) 0.17838(7) Uani 0.01339(7) O
O2 1.0 0.17054(3) 0.06534(6) 0.82662(8) Uani 0.01652(9) O
O3 1.0 0.40476(3) 0.98202(5) 0.65244(7) Uani 0.01251(6) O
O4 1.0 0.09817(3) 0.01985(5) 0.36335(7) Uani 0.01211(6) O
O5 1.0 0.12442(3) 0.70483(4) 0.59217(7) Uani 0.01249(6) O
O6 1.0 0.37114(3) 0.28686(5) 0.38708(7) Uani 0.01255(6) O
O7 1.0 0.17449(3) 0.65317(5) 0.98296(7) Uani 0.01336(6) O
O8 1.0 0.32695(3) 0.36092(5) 0.00317(7) Uani 0.01312(7) O
O9 1.0 0.48794(3) 0.60000(6) 0.82753(7) Uani 0.01364(7) O
O10 1.0 0.01331(3) 0.39802(6) 0.17637(7) Uani 0.01391(7) O
O11 1.0 0.14361(3) 0.40352(4) 0.59938(7) Uani 0.01232(6) O
O12 1.0 0.35587(3) 0.59270(4) 0.40446(7) Uani 0.01264(6) O
H1 1.0 0.2872(9) 0.8601(12) 0.0880(18) Uiso 0.0423(12) H
H2 1.0 0.2178(9) 0.0512(12) 0.9365(18) Uiso 0.0423(12) H
H3 1.0 0.3940(16) 0.964(2) 0.792(3) Uiso 0.0423(12) H
H4 1.0 0.1090(16) 0.039(2) 0.227(3) Uiso 0.0423(12) H
H5 1.0 0.1273(15) 0.812(2) 0.684(3) Uiso 0.0423(12) H
H6 1.0 0.3701(15) 0.185(2) 0.296(3) Uiso 0.0423(12) H
H7 1.0 0.2257(8) 0.5808(14) 0.9937(16) Uiso 0.0423(12) H
H8 1.0 0.2750(8) 0.3030(13) 0.9794(18) Uiso 0.0423(12) H
H9 1.0 0.4458(17) 0.615(2) 0.709(4) Uiso 0.0423(12) H
H10 1.0 0.0553(17) 0.386(2) 0.295(4) Uiso 0.0423(12) H
H11 1.0 0.2092(19) 0.362(3) 0.556(3) Uiso 0.0423(12) H
H12 1.0 0.2894(19) 0.633(3) 0.442(3) Uiso 0.0423(12) H
