#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/25/9012524.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_9012524
loop_
_publ_author_name
'Carling, S. G.'
'Day, P.'
'Visser, D.'
_publ_section_title
;
 Crystal and magnetic structures of layer transition metal phosphate hydrates
 Locality: synthetic
 Sample: T = 1.6 K
 Note: atomic positions from ICSD
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3917
_journal_page_last               3927
_journal_paper_doi               10.1021/ic00119a013
_journal_volume                  34
_journal_year                    1995
_chemical_formula_structural     (ND4)Mn(PO4)*(D2O)
_chemical_formula_sum            'D6 Mn N O5 P'
_chemical_name_mineral           'Niahite (deuterated)'
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.7173
_cell_length_b                   8.8312
_cell_length_c                   4.8774
_cell_formula_units_Z            2
_cell_volume                     246.263
_diffrn_ambient_temperature      1.6
_exptl_crystal_density_diffrn    2.589
_cod_original_formula_sum        'N D6 Mn P O5'
_cod_database_code               9012524
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,1/2+z
-x,y,z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N 0.00000 0.52670 0.14030 0.00975
D1 0.00000 0.46320 0.32060 0.02077
D2 0.00000 0.45500 -0.03440 0.01482
D3 0.14910 0.58920 0.13910 0.02672
Mn 0.00000 -0.02190 0.01850 0.00507
P 0.00000 0.19660 0.59050 0.00203
O1 0.00000 0.16910 0.28280 0.01254
O2 0.00000 0.37180 0.64370 0.00557
O3 0.21770 0.12500 0.73140 0.00393
O4 0.00000 0.78810 0.70730 0.01545
D4 0.13230 0.79930 0.59260 0.03204
_database_code_amcsd 0012714
