data_perchiazziite
_audit_creation_date               2023/01/14


# Chemical data
_chemical_name_mineral             'perchiazziite'
_chemical_compound_source          'locality ()'
_pd_char_colour                    'color'
_chemical_name_systematic          'Cobalt Zinc Dihydroxide Carbonate'
_chemical_formula_structural       'Co1 Zn1 (O H)2 (C O3)'
_chemical_formula_moiety           'C1 Co1 O5 Zn1'
_chemical_formula_sum              'C1 Co1 O5 Zn1'
_chemical_formula_weight           216.33
_chemical_formula_analytical       
'Co0.93 Zn0.67 Cu0.15 Ni0.12 Mg0.10 Ca0.02 Mn0.01 C1 O5 H2'


# Unit-cell
_pd_phase_name                     'perchiazziite'
_cell_length_a                     12.1832(16)
_cell_length_b                     9.3187(16)
_cell_length_c                     3.1570(3)
_cell_angle_alpha                  90.
_cell_angle_beta                   97.165(15)
_cell_angle_gamma                  90.
_cell_volume                       355.62(8)
_cell_formula_units_Z              4
_exptl_crystal_density_diffrn      4.039
_cell_measurement_temperature      296(2)


# Experimental details
_diffrn_ambient_temperature        296(2)
_diffrn_ambient_pressure           100(2)
_diffrn_source                     'high-brilliance micro-beam source'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.710782
# _diffrn_radiation_wavelength comment
# 0.709300 # MoK\a-1a  *0.6533
# 0.713574 # MoK\a-2a  *0.3467
# MoKa source emission profile consisting of 2 emission lines

_diffrn_radiation_monochromator    none
_diffrn_measurement_device         'four-wheel kappa geometry goniometer'
_diffrn_measurement_device_type    'Rigaku Oxford Diffraction SuperNova'
_diffrn_detector                   'Dectris PILATUS P200K hybrid pixel array'
_pd_meas_number_of_points          2380
_pd_meas_2theta_range_min          4
_pd_meas_2theta_range_max          27.8
_pd_meas_2theta_range_inc          0.01
_pd_calc_method                    'Rietveld Refinement'
_pd_proc_ls_prof_wR_factor         0.78
_computing_structure_refinement    'TOPAS v.5.0'
_refine_ls_R_factor_all            0.90
_refine_ls_R_Fsqd_factor           1.30
_refine_ls_goodness_of_fit_all     0.93
_refine_ls_number_parameters       59
_refine_ls_hydrogen_treatment      'noref'
_pd_proc_ls_profile_function       'fundamental-parameter approach'
_pd_proc_ls_background_function    '9-terms Chebyshev polynomial'


# Symmetry information
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_symmetry_space_group_name_H-M     'P 1 21/a 1'
_space_group_name_Hall             '-P 2yab'

loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x+1/2, y+1/2, -z'
	'x, y, z'
	'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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Co  Co2+  0.2125(4)     0.0031(5)     0.9897(21)  1  0.015(2)
Zn  Zn2+  0.39523(27)   0.7714(5)     0.5842(11)  1  0.015(2)
C   C4+   0.1498(4)    -0.2693(7)     0.5589(30)  1  0.038(4)
O1  O2-   0.1410(5)    -0.1342(7)     0.4573(24)  1  0.021(4)
O2  O2-   0.2395(4)    -0.3388(6)     0.5029(26)  1  0.021(4)
O3  O2-   0.0632(5)    -0.3391(11)    0.6501(57)  1  0.021(4)
O4  O2-   0.3810(7)     0.9204(8)     0.0784(18)  1  0.021(4)
O5  O2-   0.4363(6)     0.6307(6)     0.1043(17)  1  0.021(4)
# End of perchiazziite