#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000386.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_4000386
loop_
_publ_author_name
Gerrard
'Lee A.'
Weller
'Mark T.'
_publ_section_title              'Li2Be2F7NH4 RT Polaris Neutron Data'
_journal_name_full               'Chemistry of Materials'
_journal_year                    2004
_chemical_formula_sum            'Be2 F7 H4 Li2 N'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   10.0450(4)
_cell_length_b                   12.3370(5)
_cell_length_c                   4.93214(20)
_cod_original_formula_sum        'Li2 Be2 F7 N H4'
_cod_database_code               4000386
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x+1/2,+y+1/2,+z+1/2
+x,-y+1/2,+z
-x+1/2,-y,+z+1/2
-x,-y,-z
+x+1/2,-y+1/2,-z+1/2
-x,+y+1/2,-z
+x+1/2,+y,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
BE1 -.09968(24) .13087(22) .7193(5) 1.0 Uani .01778 8
li1 .1478(7) -.0045(11) .7970(20) 1.0 Uani .02434 8
f1 .0437(4) .11509(33) .8123(7) 1.0 Uiso .0210(10) 8
f2 -.19046(35) .0457(4) .8550(7) 1.0 Uani .02054 8
f3 -.1150(4) .1214(4) .4087(9) 1.0 Uani .03283 8
f4 -.1437(5) .25 .7906(12) 1.0 Uani .01707 4
n1 .1366(4) .25 1.2665(9) 1.0 Uani .02639 4
h1 .1187(18) .25 1.101(4) 1.0 Uiso .075 4
h2 .0767(11) .1942(10) 1.3507(23) 1.0 Uiso .075 8
h3 .2293(18) .25 1.2221(34) 1.0 Uiso .075 4
