#------------------------------------------------------------------------------
#$Date: 2018-03-21 01:27:07 +0100 (Wed 21 de Mar de 2018) $
#$Revision: 207031 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/90/1549091.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_1549091
loop_
_publ_author_name
'Smirnov, M.B.'
'Sukhomlinov, S.V.'
'Smirnov, S.'
_publ_section_title
;
 Vibrational specturm of reidite ZrSiO4 from first principles
;
_journal_name_full               'Physical Review B'
_journal_page_first              094307
_journal_page_last               -
_journal_volume                  82
_journal_year                    2010
_chemical_formula_sum            'O4 Si Zr'
_chemical_name_common            'ZrSiO4 scheelite structure'
_chemical_name_mineral           'reidite dft calculation'
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  'I 4bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.776
_cell_length_b                   4.776
_cell_length_c                   10.620
_cell_volume                     242.244
_cod_data_source_file            ZrSiO4-reidite-dft.cif
_cod_data_source_block           reidite
_cod_original_formula_sum        'Zr Si O4'
_cod_database_code               1549091
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x, -y+1/2, -z+1/4'
'x+1/2, y, -z+3/4'
'y, -x, -z'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x, -y, z'
'-y+1/2, x, z+3/4'
'y, -x+1/2, z+1/4'
'-x+1/2, -y, -z+3/4'
'x, y+1/2, -z+1/4'
'y+1/2, -x+1/2, -z+1/2'
'-y, x, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Zr 1.0 0.000000 0.000000 0.500000 Biso 1.000000 Zr
Si 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Si
O 1.0 0.258300 0.156100 0.077200 Biso 1.000000 O
