#------------------------------------------------------------------------------
#$Date: 2021-04-19 09:35:19 +0200 (lun 19 de abr de 2021) $
#$Revision: 264298 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/18/1561896.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_1561896
loop_
_publ_author_name
'Bette, Sebastian'
'Dinnebier, Robert E.'
'Röder, Christian'
'Freyer, Daniela'
_publ_section_title
;
 A solid solution series of atacamite type Ni2Mg2−2Cl(OH)3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              131
_journal_page_last               140
_journal_paper_doi               10.1016/j.jssc.2015.04.015
_journal_volume                  228
_journal_year                    2015
_chemical_formula_moiety         'Cl0.58 H1.42 Mg0.30 Ni0.70 O1.42'
_chemical_formula_sum            'Cl0.58 H1.42 Mg0.3 Ni0.7 O1.42'
_chemical_formula_weight         93.090
_chemical_name_common
'Ni0.70Mg0.30Cl0.58(OH)1.42; Ni0.70Mg0.30Cl0.58(OH)1.42 (ss-type-OH)'
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_method           TOPAS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.195741(38)
_cell_length_b                   3.195741(38)
_cell_length_c                   5.50343(18)
_cell_measurement_temperature    295
_cell_volume                     48.6751(18)
_diffrn_ambient_temperature      295
_diffrn_detector
; 
 Mythen Dectris 1 K  
;
_diffrn_radiation_monochromator
'Johannson Ge(111) primary beam monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_source_type              Mo-tube
_exptl_absorpt_process_details
;   
 ?
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.18
_exptl_crystal_description       'microcrystalline powder'
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location
; 
'Stoe Stadi P, Debye-Scherrer mode, MPI-FKF, Stuttgart, Germany'
;
_pd_meas_2theta_range_inc        0.012
_pd_meas_2theta_range_max        60.0
_pd_meas_2theta_range_min        2.0
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.012
_pd_proc_2theta_range_max        60.0
_pd_proc_2theta_range_min        2.0
_pd_proc_info_data_reduction     binning
_pd_proc_info_excluded_regions
;
 ?
;
_pd_proc_ls_background_function
;   
'Chebyshev polynomial'
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 Fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.0266
_pd_proc_ls_prof_wR_expected     0.0020
_pd_proc_ls_prof_wR_factor       0.0352
_pd_spec_mounting
; 
'0.5 mm glass capillary'
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     33
_refine_ls_R_Fsqd_factor         0.0188
_cod_data_source_file            JSSC-2015-228-131.cif
_cod_data_source_block           Ni0.70Mg0.30Cl0.58(OH)1.42
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        48.6751(19)
_cod_original_sg_symbol_H-M      P-3m1
_cod_original_formula_sum        'Cl0.58 H1.42 Mg0.30 Ni0.70 O1.42'
_cod_database_code               1561896
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, -x+y, -z'
2 '-x, -y, -z'
3 '-x+y, -x, z'
4 '-x+y, y, z'
5 '-y, -x, z'
6 '-y, x-y, z'
7 'y, -x+y, -z'
8 'y, x, -z'
9 'x-y, -y, -z'
10 'x-y, x, -z'
11 'x, y, z'
12 'x, x-y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
O1 O 2 c 0.3333333 0.6666667 0.15671(70) 0.7100(28) 0.773(50)
Cl1 Cl 2 c 0.3333333 0.6666667 0.31816(85) 0.2900(28) 0.773(50)
Ni1 Ni 1 a 0 0 0 0.7000(65) 0.997(17)
Mg1 Mg 1 a 0 0 0 0.3000(65) 0.997(17)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni 2
Mg 2
Cl -1
O -2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_multiplicity
Ni1 O1 2.0367(17) 6
Ni1 Cl1 2.5437(33) 6
Mg1 O1 2.0367(17) 6
Mg1 Cl1 2.5437(33) 6
