#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/25/9012525.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_9012525
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 = 21.4 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                   5.7142
_cell_length_b                   8.8255
_cell_length_c                   4.8762
_cell_formula_units_Z            2
_cell_volume                     245.910
_diffrn_ambient_temperature      21.4
_exptl_crystal_density_diffrn    2.593
_cod_original_formula_sum        'N D6 Mn P O5'
_cod_database_code               9012525
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 0.52590 0.12240 0.00975
D1 0.00000 0.46400 0.30600 0.02052
D2 0.00000 0.45460 -0.04830 0.01887
D3 0.14850 0.58970 0.12490 0.02774
Mn 0.00000 -0.02100 0.00000 0.00532
P 0.00000 0.19600 0.57680 0.00291
O1 0.00000 0.16740 0.26760 0.00570
O2 0.00000 0.36970 0.62630 0.00557
O3 0.21810 0.12380 0.71640 0.00215
O4 0.00000 0.78470 0.69440 0.01507
D4 0.13120 0.80020 0.57490 0.03040
_database_code_amcsd 0012715
