#------------------------------------------------------------------------------
#$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$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
_journal_name_full 'Chemistry of Materials'
_journal_year    2004
##_publ_block_id
_publ_section_title  'Li2Be2F7NH4 RT Polaris Neutron Data'
loop_
_publ_author_name
'Gerrard'
'Lee A.'
'Weller'
'Mark T.'
_chemical_formula_sum            'Be2 F7 H4 Li2 N'
_[local]_cod_chemical_formula_sum_orig 'Li2 Be2 F7 N H4'
_symmetry_space_group_name_H-M         'P n m a'
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
_cell_length_a                         10.0450(4)
_cell_length_b                         12.3370(5)
_cell_length_c                         4.93214(20)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_symmetry_cell_setting                 orthorhombic
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
loop_ _atom_site_aniso_label
      _atom_site_aniso_U_11
      _atom_site_aniso_U_12
      _atom_site_aniso_U_13
      _atom_site_aniso_U_22
      _atom_site_aniso_U_23
      _atom_site_aniso_U_33
BE1      .0037(10)    .0305(14)    .0192(16)    .0014(11)   -.0063(12)    .0021(
LI1     -.0017(34)    .049(5)      .026(6)      .008(4)      .011(4)     -.007(5
F2       .0068(16)    .0309(24)    .0240(21)    .0049(17)   -.0041(12)    .0050(
F3       .0339(28)    .0394(25)    .0252(22)   -.0027(24)   -.0014(18)   -.0125(
F4       .0174(23)    .0116(22)    .0222(31)    .0          -.0020(23)    .0
N1       .0309(26)    .0253(17)    .0230(21)    .0          -.0069(17)    .0
_cod_database_code 4000386