#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/01/9000136.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9000136
loop_
_publ_author_name
'Moore, P. B.'
_publ_section_title
;
 The crystal structure of laueite, MnFe2(OH)2(PO4)2(H2O)6.2H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1884
_journal_page_last               1892
_journal_volume                  50
_journal_year                    1965
_chemical_formula_sum            'Fe2 H4 Mn O18 P2'
_chemical_name_mineral           Laueite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.92
_cell_angle_beta                 110.98
_cell_angle_gamma                71.12
_cell_formula_units_Z            1
_cell_length_a                   5.28
_cell_length_b                   10.66
_cell_length_c                   7.14
_cell_volume                     346.573
_database_code_amcsd             0000140
_exptl_crystal_density_diffrn    2.481
_cod_original_formula_sum        'Mn Fe2 P2 O18 H4'
_cod_database_code               9000136
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn 0.00000 0.00000 0.00000 0.02216 Mn 0
Fe1 0.00000 0.50000 0.00000 0.00899 Fe 0
Fe2 0.00000 0.50000 0.50000 0.00861 Fe 0
P 0.34600 0.67000 0.92790 0.00988 P 0
O1 0.22810 0.11210 0.96200 0.02508 O 0
O2 0.24260 0.00460 0.32180 0.03800 O 0
O3 0.15520 0.50090 0.29520 0.01646 O 0
O4 0.16660 0.65390 0.04100 0.01140 O 0
Wat5 0.26180 0.80160 0.50760 0.03230 O 2
O6 0.27170 0.81880 0.90570 0.01697 O 0
O7 0.34440 0.36730 0.95010 0.01292 O 0
O8 0.29760 0.58000 0.71220 0.01254 O 0
O9 0.24330 0.30720 0.55070 0.01697 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:45:47+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000140
