#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/27/2002736.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_2002736
loop_
_publ_author_name
'Kluever, E'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ueber einen Lanthanoid-Mangan-Apatit: Nd4 Mn (Si O4)3 O
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              61
_journal_page_last               65
_journal_volume                  50
_journal_year                    1995
_chemical_formula_structural     'Nd4 Mn (Si O4)3 O'
_chemical_formula_sum            'Mn Nd4 O13 Si3'
_chemical_name_systematic
;
Tetraneodymium manganese tris(silicate) oxide
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.4986(9)
_cell_length_b                   9.4986(9)
_cell_length_c                   6.9436(15)
_cell_volume                     542.5
_refine_ls_R_factor_all          0.0632
_cod_database_code               2002736
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,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
Nd1 Nd3+ 6 h 0.229320(5) -0.011530(5) 0.25 1. 0 d
Nd2 Nd3+ 4 f 0.3333 0.6667 -0.00361(2) 0.5 0 d
Mn1 Mn2+ 4 f 0.3333 0.6667 -0.00361(2) 0.5 0 d
Si1 Si4+ 6 h 0.40390(3) 0.37570(3) 0.25 1. 0 d
O1 O2- 2 a 0. 0. 0.25 1. 0 d
O2 O2- 12 i 0.59707(9) 0.46697(10) 0.21307(13) 0.5 0 d
O3 O2- 6 h 0.32972(8) 0.49600(8) 0.25 1. 0 d
O4 O2- 12 i 0.37023(11) 0.26755(11) 0.0582(2) 0.5 0 d
O5 O2- 12 i 0.3068(2) 0.24266(11) 0.0817(2) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Mn2+ 2.000
Si4+ 4.000
O2- -2.000
