#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011226.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011226
loop_
_publ_author_name
'Bragg, L W'
_publ_section_title              'The structure of phenacite Be2 Si O4'
_journal_coden_ASTM              PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first              642
_journal_page_last               657
_journal_paper_doi               10.1098/rspa.1927.0013
_journal_volume                  113
_journal_year                    1927
_chemical_formula_structural     'Be2 (Si O4)'
_chemical_formula_sum            'Be2 O4 Si'
_chemical_name_mineral           Phenakite
_chemical_name_systematic        'Diberyllium silicate'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                108.02
_cell_angle_beta                 108.02
_cell_angle_gamma                108.02
_cell_formula_units_Z            6
_cell_length_a                   7.684
_cell_length_b                   7.684
_cell_length_c                   7.684
_cell_volume                     366.8
_exptl_crystal_density_meas      2.98
_cod_original_sg_symbol_H-M      'R -3 R'
_cod_database_code               1011226
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
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
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 6 f 0.039 0.449 0.261 1. 0 d
O1 O2- 6 f 0.158 0.463 0.13 1. 0 d
O2 O2- 6 f -0.07 0.57 0.25 1. 0 d
O3 O2- 6 f -0.121 0.214 0.157 1. 0 d
O4 O2- 6 f 0.212 0.547 0.491 1. 0 d
Be1 Be2+ 6 f -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
O2- -2.000
Be2+ 2.000
