#------------------------------------------------------------------------------
#$Date: 2023-04-06 14:31:51 +0200 (jue 06 de abr de 2023) $
#$Revision: 282478 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011121.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_1011121
loop_
_publ_author_name
'Heritsch, H.'
_publ_section_title
;
 Die Struktur des Olivenites Cu₂OHAsO₄
;
_journal_coden_ASTM              ZEKGAX
_journal_issue                   1-6
_journal_name_full
;
 Zeitschrift für Kristallographie - Crystalline Materials
;
_journal_page_first              466
_journal_page_last               479
_journal_paper_doi               10.1524/zkri.1938.99.1.466
_journal_volume                  99
_journal_year                    1938
_chemical_compound_source        'from Cornwall, England'
_chemical_formula_structural     'Cu2 (As O4) (O H)'
_chemical_formula_sum            'As Cu2 H O5'
_chemical_name_mineral           Olivenite
_chemical_name_systematic        'Copper arsenate(V) hydroxide'
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.62
_cell_length_b                   8.2
_cell_length_c                   5.94
_cell_volume                     419.9
_database_code_amcsd             0018015
_exptl_crystal_density_diffrn    4.461
_exptl_crystal_density_meas      4.4
_cod_original_formula_sum        'H As Cu2 O5'
_cod_database_code               1011121
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-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
O1 O2- 4 g 0.097 -0.119 0. 1. 1 d
O2 O2- 4 g 0.105 -0.147 0.5 1. 0 d
O3 O2- 4 g 0.114 0.375 0. 1. 0 d
O4 O2- 8 h 0.236 0.139 0.25 1. 0 d
As1 As5+ 4 g 0.244 0.264 0. 1. 0 d
Cu1 Cu2+ 4 e 0. 0. 0.25 1. 0 d
Cu2 Cu2+ 4 g -0.122 0.361 0. 1. 0 d
H1 H1+ 8 h -1. -1. -1. 0.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
As5+ 5.000
Cu2+ 2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018015
