##############################################################################
#                                                                            #
# Cl-Mn            # MnCl2 rhom                                    #  542115 #
#                                                                            #
##############################################################################

data_542115
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Mn Cl~2~'
_chemical_formula_sum                    'Cl2 Mn'
_chemical_name_mineral                   scacchite
_chemical_compound_source                ?
_chemical_name_structure_type            CdCl₂,hR9,166
_chemical_formula_weight                 125.8

# Bibliographic data

_publ_section_title
'Single crystal structure refinement of MnCl₂'                              
_journal_coden_ASTM                      ZEKRDZ
_journal_name_full                       'Z. Kristallogr.'
_journal_year                            1990
_journal_volume                          192
_journal_page_first                      147
_journal_page_last                       148
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Tornero J.D.'
;
Madrid Autonomous University (UAM)
Departamento de Electroquimica
Madrid-Cantoblanco
Spain
;
'Fayos J.'
;
Spanish National Research Council (CSIC)
Instituto de Quimica Fisica "Rocasolano" (IQFR)
Madrid
Spain
;

# Standardized crystallographic data

_cell_length_a                           3.711
_cell_length_b                           3.711
_cell_length_c                           17.59
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             209.79
_cell_formula_units_Z                    3
_space_group_IT_number                   166
_space_group_name_H-M_alt                'R -3 m h'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x+y, -x, z'
 3 '-x+y, y, z'
 4 '-x, -x+y, -z'
 5 '-x, -y, -z'
 6 '-y, -x, z'
 7 '-y, x-y, z'
 8 'x, x-y, z'
 9 'x-y, -y, -z'
 10 'x-y, x, -z'
 11 'y, -x+y, -z'
 12 'y, x, -z'
 13 '2/3+x, 1/3+y, 1/3+z'
 14 '2/3-x+y, 1/3-x, 1/3+z'
 15 '2/3-x+y, 1/3+y, 1/3+z'
 16 '2/3-x, 1/3-x+y, 1/3-z'
 17 '2/3-x, 1/3-y, 1/3-z'
 18 '2/3-y, 1/3-x, 1/3+z'
 19 '2/3-y, 1/3+x-y, 1/3+z'
 20 '2/3+x, 1/3+x-y, 1/3+z'
 21 '2/3+x-y, 1/3-y, 1/3-z'
 22 '2/3+x-y, 1/3+x, 1/3-z'
 23 '2/3+y, 1/3-x+y, 1/3-z'
 24 '2/3+y, 1/3+x, 1/3-z'
 25 '1/3+x, 2/3+y, 2/3+z'
 26 '1/3-x+y, 2/3-x, 2/3+z'
 27 '1/3-x+y, 2/3+y, 2/3+z'
 28 '1/3-x, 2/3-x+y, 2/3-z'
 29 '1/3-x, 2/3-y, 2/3-z'
 30 '1/3-y, 2/3-x, 2/3+z'
 31 '1/3-y, 2/3+x-y, 2/3+z'
 32 '1/3+x, 2/3+x-y, 2/3+z'
 33 '1/3+x-y, 2/3-y, 2/3-z'
 34 '1/3+x-y, 2/3+x, 2/3-z'
 35 '1/3+y, 2/3-x+y, 2/3-z'
 36 '1/3+y, 2/3+x, 2/3-z'
loop_
 _atom_type_symbol
 Cl
 Mn
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
 Cl Cl 6 c 0 0 0.2545 1
 Mn Mn 3 a 0 0 0 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            2.99
_cell_measurement_temperature            ?
_cell_measurement_radiation              'X-rays, Mo Ka'
_cell_measurement_reflns_used            21
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type          ?
_diffrn_radiation_type                   'X-rays, Mo Ka'
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           no
_computing_structure_solution            'starting values from the literature'
_refine_ls_number_parameters             ?
_refine_ls_number_reflns                 435
_refine_ls_R_factor_gt                   0.105
_refine_ls_wR_factor_gt                  ?

# End of data set 542115

