#------------------------------------------------------------------------------
#$Date: 2024-01-19 10:07:41 +0200 (Fri, 19 Jan 2024) $
#$Revision: 289146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/00/04/3000453.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_3000453
loop_
_publ_author_name
'Gianfranco Ulian'
'Giovanni Valdrè'
_publ_section_title
;
 Facile band gap tuning in graphene brucite heterojunctions
;
_journal_name_full               'Scientific Reports'
_journal_page_first              23090
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C2 H2 Mg O2'
_chemical_formula_weight         82.343
_chemical_name_common            'Brucite Graphene heterojunction'
_space_group_IT_number           156
_space_group_name_Hall           'P 3 -2"'
_space_group_name_H-M_alt        'P 3 m 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            1
_cell_length_a                   2.711330
_cell_length_b                   2.711330
_cell_length_c                   28.511200
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     181.514
_computing_structure_refinement  QuantumATK
_computing_structure_solution    QuantumATK
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_exptl_crystal_density_diffrn    0
_cod_data_source_file            HJ_BG_data.cif
_cod_data_source_block           BG_ac
_cod_depositor_comments
'Releasing structure 3000453 into public domain as published material.'
_cod_original_cell_volume        181.514309
_cod_original_formula_sum        'Mg O2 H2 C2'
_cod_database_code               3000453
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, 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
H1 1.0 0.666667 0.333333 0.385521 Biso 1.000000
O1 1.0 0.666667 0.333333 0.418820 Biso 1.000000
Mg1 1.0 -0.000000 0.000000 0.459527 Biso 1.000000
O2 1.0 0.333333 0.666667 0.499660 Biso 1.000000
H2 1.0 0.333333 0.666667 0.533033 Biso 1.000000
C1 1.0 0.000000 -0.000000 0.615019 Biso 1.000000
C2 1.0 0.666667 0.333333 0.615020 Biso 1.000000
