#### Crystallographic Information File created by CRYSTALLOGRAPHICA ####

# Data Block Untitled

data_Untitled

_audit_creation_method               Crystallographica
_diffrn_radiation_wavelength         1.54056
_diffrn_radiation_type               Cu-ka1
_exptl_crystal_density_diffrn        1.69293
_exptl_absorpt_coefficient_mu        47.9957
_cell_length_a                       5.3434
_cell_length_b                       9.255
_cell_length_c                       14.41
_cell_angle_alpha                    90.0002
_cell_angle_beta                     97.0909
_cell_angle_gamma                    90.0002
_cell_volume                         707.17
_symmetry_space_group_name_H-M       'P 1'
_symmetry_Int_Tables_number          1
_symmetry_cell_setting               triclinic
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
        Mg4 Mg2+ 0.336 0.6667 0.73 1 Uiso 0.41 
        H2O1 O1- 0.004 0.6667 0.652 1 Uiso 0.2 
        H2O2 O1- 0.504 0.5 0.652 1 Uiso 0.2 
        H2O4 O1- 0.654 0.6667 0.801 1 Uiso 0.2 
        H2O5 O1- 0.154 0.5 0.801 1 Uiso 0.2 
        Mg1 Mg2+ 0 0.333 0.23 1 Uiso 1
        Mg31 Mg2+ 0.5 0.5 0.23 1 Uiso 1
        Si1 Si4+ 0.331 0.333 0.419 1 Uiso 0.708 
        Si3 Si4+ 0.669 0.333 0.0402 1 Uiso 0.708 
        O2 O1- 0.938 0.731 0 1 Uiso 1 
        O4 O1- 0.674 0.6667 0.15 1 Uiso 1 
        O6 O1- 0.326 0.333 0.309 1 Uiso 1 
        O8 O1- 0.062 0.269 0.46 1 Uiso 1 
        O5 O1- 0.63 0.5 0.0069 1 Uiso 1 
        O10 O1- 0.37 0.5 0.453 1 Uiso 1 
        OH1 O1- 0.3333 0 0.295 1 Uiso 1 
        OH2 O1- 0.6667 0 0.1638 1 Uiso 1 
        Mg2 Mg2+ 0 0.667 0.23 1 Uiso 1
        Mg11 Mg2+ 0.5 0.833 0.23 1 Uiso 1
        Mg3 Mg2+ 0 0 0.23 1 Uiso 1
        Mg21 Mg2+ 0.5 1.167 0.23 1 Uiso 1
        Si2 Si4+ 0.331 0.667 0.419 1 Uiso 0.708 
        Si4 Si4+ 0.669 0.667 0.0402 1 Uiso 0.708 
        Si11 Si4+ 0.831 0.833 0.419 1 Uiso 0.708 
        Si31 Si4+ 1.169 0.833 0.0402 1 Uiso 0.708 
        Si21 Si4+ 0.831 1.167 0.419 1 Uiso 0.708 
        Si41 Si4+ 1.169 1.167 0.0402 1 Uiso 0.708 
        Mg41 Mg2+ 0.836 1.1667 0.73 1 Uiso 0.41 
        H2O3 O1- 0.504 0.833 0.652 1 Uiso 0.2 
        H2O6 O1- 0.154 0.833 0.801 1 Uiso 0.2 
        H2O11 O1- 0.504 1.1667 0.652 1 Uiso 0.2 
        H2O21 O1- 1.104 1 0.652 1 Uiso 0.2 
        H2O41 O1- 1.154 1.1667 0.801 1 Uiso 0.2 
        H2O51 O1- 0.654 1 0.801 1 Uiso 0.2 
        H2O31 O1- 1.004 1.333 0.652 1 Uiso 0.2 
        H2O61 O1- 0.654 1.333 0.801 1 Uiso 0.2 
        O1 O1- 0.938 0.269 0 1 Uiso 1 
        O3 O1- 0.674 0.3333 0.15 1 Uiso 1 
        O7 O1- 0.326 0.667 0.309 1 Uiso 1 
        O9 O1- 0.062 0.731 0.46 1 Uiso 1 
        OH11 O1- 0.8333 0.5 0.295 1 Uiso 1 
        OH21 O1- 1.1667 0.5 0.1638 1 Uiso 1 
        O11 O1- 1.438 0.769 0 1 Uiso 1 
        O31 O1- 1.174 0.8333 0.15 1 Uiso 1 
        O71 O1- 0.826 1.167 0.309 1 Uiso 1 
        O91 O1- 0.562 1.231 0.46 1 Uiso 1 
        O21 O1- 1.438 1.231 0 1 Uiso 1 
        O41 O1- 1.174 1.1667 0.15 1 Uiso 1 
        O61 O1- 0.826 0.833 0.309 1 Uiso 1 
        O51 O1- 1.13 1 0.0069 1 Uiso 1 
        O81 O1- 0.562 0.769 0.46 1 Uiso 1 
        O101 O1- 0.87 1 0.453 1 Uiso 1 
_cgraph_powder_range_start           2
_cgraph_powder_range_end             70
_cgraph_powder_range_step            0.02
_cgraph_powder_width_u               0
_cgraph_powder_width_v               0
_cgraph_powder_width_w               0.02
_cgraph_powder_scale                 1
_cgraph_powder_shape_type            pseudo-Voigt
_cgraph_powder_shape_param           1
_cgraph_reflections_limit_type       'hkl range'
_cgraph_reflections_limit_min_h      0
_cgraph_reflections_limit_max_h      0
_cgraph_reflections_limit_min_k      0
_cgraph_reflections_limit_max_k      0
_cgraph_reflections_limit_min_l      0
_cgraph_reflections_limit_max_l      0
_cgraph_reflections_limit_min_d      0
_cgraph_reflections_limit_max_d      0
_cgraph_reflections_limit_min_tt     0
_cgraph_reflections_limit_max_tt     0
_cgraph_reflections_include_flag     3
_cgraph_radiation_type               x-ray
_cgraph_bond_tolerance               1.1
loop_
        _cgraph_atom_site_label
        _cgraph_atom_bond_type
        _cgraph_atom_bond_radius
        _cgraph_atom_display_radius
        _cgraph_atom_display_colour_red
        _cgraph_atom_display_colour_green
        _cgraph_atom_display_colour_blue
        Mg4 covalent 1.36 0.816 188 143 143 
        H2O1 covalent 0.74 0.444 255 0 0 
        H2O2 covalent 0.74 0.444 255 0 0 
        H2O4 covalent 0.74 0.444 255 0 0 
        H2O5 covalent 0.74 0.444 255 0 0 
        Mg1 covalent 1.36 0.816 188 143 143 
        Mg31 covalent 1.36 0.816 188 143 143 
        Si1 covalent 1.17 0.702 50 50 204 
        Si3 covalent 1.17 0.702 50 50 204 
        O2 covalent 0.74 0.444 255 0 0 
        O4 covalent 0.74 0.444 255 0 0 
        O6 covalent 0.74 0.444 255 0 0 
        O8 covalent 0.74 0.444 255 0 0 
        O5 covalent 0.74 0.444 255 0 0 
        O10 covalent 0.74 0.444 255 0 0 
        OH1 covalent 0.74 0.444 255 0 0 
        OH2 covalent 0.74 0.444 255 0 0 
        Mg2 covalent 1.36 0.816 188 143 143 
        Mg11 covalent 1.36 0.816 188 143 143 
        Mg3 covalent 1.36 0.816 188 143 143 
        Mg21 covalent 1.36 0.816 188 143 143 
        Si2 covalent 1.17 0.702 50 50 204 
        Si4 covalent 1.17 0.702 50 50 204 
        Si11 covalent 1.17 0.702 50 50 204 
        Si31 covalent 1.17 0.702 50 50 204 
        Si21 covalent 1.17 0.702 50 50 204 
        Si41 covalent 1.17 0.702 50 50 204 
        Mg41 covalent 1.36 0.816 188 143 143 
        H2O3 covalent 0.74 0.444 255 0 0 
        H2O6 covalent 0.74 0.444 255 0 0 
        H2O11 covalent 0.74 0.444 255 0 0 
        H2O21 covalent 0.74 0.444 255 0 0 
        H2O41 covalent 0.74 0.444 255 0 0 
        H2O51 covalent 0.74 0.444 255 0 0 
        H2O31 covalent 0.74 0.444 255 0 0 
        H2O61 covalent 0.74 0.444 255 0 0 
        O1 covalent 0.74 0.444 255 0 0 
        O3 covalent 0.74 0.444 255 0 0 
        O7 covalent 0.74 0.444 255 0 0 
        O9 covalent 0.74 0.444 255 0 0 
        OH11 covalent 0.74 0.444 255 0 0 
        OH21 covalent 0.74 0.444 255 0 0 
        O11 covalent 0.74 0.444 255 0 0 
        O31 covalent 0.74 0.444 255 0 0 
        O71 covalent 0.74 0.444 255 0 0 
        O91 covalent 0.74 0.444 255 0 0 
        O21 covalent 0.74 0.444 255 0 0 
        O41 covalent 0.74 0.444 255 0 0 
        O61 covalent 0.74 0.444 255 0 0 
        O51 covalent 0.74 0.444 255 0 0 
        O81 covalent 0.74 0.444 255 0 0 
        O101 covalent 0.74 0.444 255 0 0 

_eof

###### End of Crystallographic Information File ######
