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[ Last edited by enjoy382 on 2010-6-24 at 17:19 ]
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enjoy382

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Originally posted by csxray at 2010-06-24 17:02:02:
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wsht212:лл½»Á÷£¬Ï£Íû³£À´£¡ 2010-06-24 18:47:55
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enjoy382

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Originally posted by csxray at 2010-06-24 17:15:37:
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wsht212:лл½»Á÷£¬Ï£Íû³£À´£¡ 2010-06-24 18:48:24
enjoy382(½ð±Ò+1):лл»Ø¸´¡£ 2010-06-24 19:07:22
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rain841230

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enjoy382(½ð±Ò+1):лл»Ø¸´¡£ 2010-06-25 08:15:42
#### CIF created by Crystallographica 2 ####

data_CalciumCadmiumCarbonate

_audit_creation_method                    'Crystallographica 2'
_cell_angle_alpha                         90
_cell_angle_beta                          90
_cell_angle_gamma                         120
_cell_formula_units_Z                     6
_cell_length_a                            4.968
_cell_length_b                            4.968
_cell_length_c                            16.826
_cell_volume                              359.646
_cgraph_comments                         'The isomorphous series calcite - otavite

'
_cgraph_title                            'Calcium Cadmium Carbonate (.7/.3/1)'
_chemical_formula_sum                    'Ca0.67 Cd0.33 (C O3)'
_symmetry_space_group_name_H-M           'R -3 c'
_symmetry_space_group_name_Hall          '-R 3 2"c'

loop_
        _symmetry_equiv_pos_as_xyz
        'x, y, z'
        'x-1/3, y+1/3, z+1/3'
        'x+1/3, y-1/3, z-1/3'
        '-x, -y, -z'
        '-x-1/3, -y+1/3, -z+1/3'
        '-x+1/3, -y-1/3, -z-1/3'
        '-y, x-y, z'
        '-y-1/3, x-y+1/3, z+1/3'
        '-y+1/3, x-y-1/3, z-1/3'
        'y, -x+y, -z'
        'y-1/3, -x+y+1/3, -z+1/3'
        'y+1/3, -x+y-1/3, -z-1/3'
        '-x+y, -x, z'
        '-x+y-1/3, -x+1/3, z+1/3'
        '-x+y+1/3, -x-1/3, z-1/3'
        'x-y, x, -z'
        'x-y-1/3, x+1/3, -z+1/3'
        'x-y+1/3, x-1/3, -z-1/3'
        'x-y, -y, -z+1/2'
        'x-y-1/3, -y+1/3, -z-1/6'
        'x-y+1/3, -y-1/3, -z+1/6'
        '-x+y, y, z+1/2'
        '-x+y-1/3, y+1/3, z-1/6'
        '-x+y+1/3, y-1/3, z+1/6'
        '-x, -x+y, -z+1/2'
        '-x-1/3, -x+y+1/3, -z-1/6'
        '-x+1/3, -x+y-1/3, -z+1/6'
        'x, x-y, z+1/2'
        'x-1/3, x-y+1/3, z-1/6'
        'x+1/3, x-y-1/3, z+1/6'
        'y, x, -z+1/2'
        'y-1/3, x+1/3, -z-1/6'
        'y+1/3, x-1/3, -z+1/6'
        '-y, -x, z+1/2'
        '-y-1/3, -x+1/3, z-1/6'
        '-y+1/3, -x-1/3, z+1/6'

loop_
        _atom_site_label
        _atom_site_type_symbol
        _atom_site_fract_x
        _atom_site_fract_y
        _atom_site_fract_z
        _atom_site_U_iso_or_equiv
        _atom_site_thermal_displace_type
        _atom_site_occupancy
        Ca1 Ca2+ 0 0 0.5 0 Uiso 0.67
        Cd1 Cd2+ 0 0 0.5 0 Uiso 0.33
        C1 C 0 0 0.25 0 Uiso 1
        O1 O2- 0.2591 0.2591 0.25 0 Uiso 1

_eof

#### End of Crystallographic Information File ####
7Â¥2010-06-25 07:37:54
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rain841230

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