#------------------------------------------------------------------------------
#$Date: 2016-02-16 17:55:33 +0100 (mar 16 de feb de 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100739.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_8100739
loop_
_publ_author_name
'Niewa, Rainer'
'Zherebtsov, D.'
_publ_section_title
;
Redetermination of the crystal structure of tetralithium mononitride 
monohydride, Li₄NH
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              317
_journal_page_last               318
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'Li4 NH'
_chemical_formula_sum            'H Li4 N'
_chemical_formula_weight         42.78
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8765(3)
_cell_length_b                   4.8765(3)
_cell_length_c                   9.8769(9)
_cell_measurement_temperature    293(2)
_cell_volume                     234.93(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.209
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'H1 Li4 N1'
_cod_database_code               8100739
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
N N 0.0000 0.2500 0.6250 0.0099(7) Uani 1 4 b d S . .
Li1 Li 0.1940(6) 0.0444(6) 0.7819(3) 0.0183(8) Uani 1 16 f d . . .
H1 H 0.0000 0.2500 0.1250 0.022(10) Uiso 1 4 a 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
N 0.0117(9) 0.0117(9) 0.0064(12) 0.000 0.000 0.000
Li1 0.0196(14) 0.0175(14) 0.0180(15) 0.0044(12) -0.0035(12) -0.0039(10)
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
N Li1 2.019(3) 13_556 ?
N Li1 2.019(3) 7_444 ?
N Li1 2.019(3) 10_557 ?
N Li1 2.019(3) 4_454 ?
N Li1 2.074(3) 15_556 ?
N Li1 2.074(3) 6_454 ?
N Li1 2.074(3) 12_667 ?
N Li1 2.074(3) . ?
Li1 N 2.019(3) 13_556 ?
Li1 Li1 2.172(5) 13_556 ?
Li1 Li1 2.5180(9) 8_444 ?
Li1 Li1 2.5180(9) 7_444 ?
Li1 Li1 2.5188(14) 10_557 ?
Li1 Li1 2.5188(15) 10_657 ?
Li1 Li1 2.757(6) 6_454 ?
Li1 Li1 2.991(6) 13_546 ?
Li1 Li1 3.049(4) 11_657 ?
Li1 Li1 3.049(4) 16_557 ?
Li1 Li1 3.137(5) 11_667 ?
