#------------------------------------------------------------------------------
#$Date: 2015-08-03 14:38:15 +0200 (Mon 03 de Aug de 2015) $
#$Revision: 152692 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/24/4002451.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_4002451
loop_
_publ_author_name
'Romao, Carl P.'
'Perras, Frédéric A.'
'Werner-Zwanziger, Ulrike'
'Lussier, Joey A.'
'Miller, Kimberly J.'
'Calahoo, Courtney M.'
'Zwanziger, Josef W.'
'Bieringer, Mario'
'Marinkovic, Bojan A.'
'Bryce, David L.'
'White, Mary Anne'
_publ_section_title
;
 Zero Thermal Expansion in ZrMgMo3O12: NMR Crystallography Reveals
 Origins of Thermoelastic Properties
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2633
_journal_page_last               2646
_journal_paper_doi               10.1021/acs.chemmater.5b00429
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'Mg Mo3 O12 Zr'
_chemical_formula_weight         595.35
_chemical_name_common            'Zirconium Magnesium Molybdate'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.5736(2)
_cell_length_b                   9.4900(2)
_cell_length_c                   13.1739(3)
_cell_measurement_temperature    298
_cell_volume                     1196.89(4)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~,K\a~2~'
_diffrn_radiation_xray_symbol    'K-L~2,3~'
loop_
  _diffrn_radiation_wavelength_id
  _diffrn_radiation_wavelength
  _diffrn_radiation_wavelength_determination
1  1.540598 fundamental
2  1.544426 fundamental
_exptl_crystal_description       powder
_cod_data_source_file            ZrMgMo3O12_pub.cif
_cod_data_source_block           ZrMgMo3O12
_cod_database_code               4002451
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,1/2-y,z
4 1/2-x,1/2+y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr1 Zr 0.036091 0.497456 0.615644
Mg1 Mg 0.462844 0.500036 0.373202
Mo1 Mo 0.748491 0.276551 0.484426
Mo2 Mo 0.130312 0.660723 0.351046
Mo3 Mo 0.610533 0.362315 0.140950
O1 O 0.106460 0.841836 0.354770
O2 O 0.877220 0.391183 0.540741
O3 O 0.022705 0.584632 0.252616
O4 O 0.324258 0.335749 0.396130
O5 O 0.087031 0.585822 0.472208
O6 O 0.305242 0.630601 0.324753
O7 O 0.495308 0.439169 0.225999
O8 O 0.575576 0.429305 0.020698
O9 O 0.169060 0.327730 0.582901
O10 O 0.620620 0.374044 0.423819
O11 O 0.211552 0.598386 0.675160
O12 O -0.085702 0.674197 0.640964
