#### CIF created by Crystallographica 2 ####

data_DicalciumSilicateBeta

_audit_creation_method                    'Crystallographica 2' 
_cell_angle_alpha                         90 
_cell_angle_beta                          94.59 
_cell_angle_gamma                         90 
_cell_formula_units_Z                     4 
_cell_length_a                            5.5075 
_cell_length_b                            6.7508 
_cell_length_c                            9.3054 
_cell_volume                              344.865 
_cgraph_comments                         'Crystal structure and hydration of belite

'
_cgraph_title                            'Dicalcium Silicate - Beta'
_chemical_formula_sum                    'Ca2 (Si O4)'
_symmetry_space_group_name_H-M           'P 21/c'
_symmetry_space_group_name_Hall          '-P 2yn'

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

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+ 0.226 0.341 0.428 0 Uiso 1
        Ca2 Ca2+ 0.223 -0.003 0.704 0 Uiso 1
        Si1 Si4+ 0.266 0.781 0.417 0 Uiso 1
        O1 O2- 0.223 0.005 0.442 0 Uiso 1
        O2 O2- 0.015 0.681 0.366 0 Uiso 1
        O3 O2- 0.47 0.754 0.311 0 Uiso 1
        O4 O2- 0.349 0.688 0.574 0 Uiso 1

_eof

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