#------------------------------------------------------------------------------
#$Date: 2018-08-10 03:16:40 +0200 (vie 10 de ago de 2018) $
#$Revision: 209540 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/16/8101637.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_8101637
loop_
_publ_author_name
'Klatyk, Jens'
'Kniep, Rüdiger'
_publ_section_title
;
 Crystal structure of dilithium (nitridolithiate/manganate(I)),
 Li₂[(Li₁₋ₓMnₓ)N], x = 0.73
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              445
_journal_page_last               446
_journal_paper_doi               10.1515/ncrs-1999-0422
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'Li2[(Li1-xMnx)N] x=0.73'
_chemical_formula_structural     'Li2 [(Li1-x Mnx) N] x=0.73'
_chemical_formula_sum            'Li2.27 Mn0.73 N'
_chemical_formula_weight         69.87
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   3.7263(4)
_cell_length_b                   3.7263(4)
_cell_length_c                   3.8281(4)
_cell_measurement_temperature    293(2)
_cell_volume                     46.033(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.520
_refine_ls_R_factor_obs          0.0249
_refine_ls_wR_factor_obs         0.0629
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               8101637
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z'
'-x, -x+y, z'
'x-y, -y, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, -z'
'x, x-y, -z'
'-x+y, y, -z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.0000 0.0000 0.5000 0.0231(5) Uani 0.731(15) 1 b d SP . .
Li1 Li 0.0000 0.0000 0.5000 0.0231(5) Uani 0.27 1 b d SP . .
N N 0.0000 0.0000 0.0000 0.0154(13) Uani 1 1 a d S . .
Li2 Li 0.3330 0.6667 0.0000 0.045(3) Uani 1 2 c d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn 0.0305(6) 0.0305(6) 0.0081(6) 0.000 0.000 0.0153(3)
Li1 0.0305(6) 0.0305(6) 0.0081(6) 0.000 0.000 0.0153(3)
N 0.0188(16) 0.0188(16) 0.009(2) 0.000 0.000 0.0094(8)
Li2 0.047(4) 0.047(4) 0.040(6) 0.000 0.000 0.024(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn N 1.9140(2) 1_556 ?
Mn N 1.9140(2) . ?
Mn Li2 2.8787(2) 13_566 ?
Mn Li2 2.8787(2) 13_565 ?
Mn Li2 2.8787(2) 1_546 ?
Mn Li2 2.8787(2) 1_545 ?
Mn Li2 2.8797(2) 13 ?
Mn Li2 2.8797(2) 1_556 ?
Mn Li2 2.8797(2) . ?
Mn Li2 2.8797(2) 13_556 ?
Mn Li2 2.8804(2) 13_666 ?
Mn Li2 2.8804(2) 1_445 ?
Li1 N 1.9140(2) 1_556 ?
Li1 N 1.9140(2) . ?
Li1 Li2 2.8787(2) 13_566 ?
Li1 Li2 2.8787(2) 13_565 ?
Li1 Li2 2.8787(2) 1_546 ?
Li1 Li2 2.8787(2) 1_545 ?
Li1 Li2 2.8797(2) 13 ?
Li1 Li2 2.8797(2) 1_556 ?
Li1 Li2 2.8797(2) . ?
Li1 Li2 2.8797(2) 13_556 ?
Li1 Li2 2.8804(2) 13_666 ?
Li1 Li2 2.8804(2) 1_445 ?
N Li1 1.9140(2) 1_554 ?
N Mn 1.9140(2) 1_554 ?
N Li2 2.1502(2) 13_565 ?
N Li2 2.1502(2) 1_545 ?
N Li2 2.1515(2) . ?
N Li2 2.1515(2) 13 ?
N Li2 2.1525(2) 13_665 ?
N Li2 2.1525(2) 1_445 ?
Li2 Li2 2.1492(2) 13_565 ?
Li2 N 2.1502(2) 1_565 ?
Li2 Li2 2.1512(2) 13_675 ?
Li2 N 2.1525(2) 1_665 ?
Li2 Li2 2.1537(2) 13_665 ?
Li2 Mn 2.8787(2) 1_564 ?
Li2 Mn 2.8787(2) 1_565 ?
Li2 Li1 2.8787(2) 1_565 ?
Li2 Li1 2.8787(2) 1_564 ?
Li2 Mn 2.8797(2) 1_554 ?
Li2 Li1 2.8797(2) 1_554 ?
