#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/99/9009927.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009927
loop_
_publ_author_name
'Brotherton, P. D.'
'Maslen, E. N.'
'Pryce, M. W.'
'White, A. H.'
_publ_section_title
;
 Crystal structure of collinsite
;
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              653
_journal_page_last               656
_journal_paper_doi               10.1071/CH9740653
_journal_volume                  27
_journal_year                    1974
_chemical_formula_sum            'Ca2 H4 Mg O10 P2'
_chemical_name_mineral           Collinsite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.29
_cell_angle_beta                 108.56
_cell_angle_gamma                107.28
_cell_length_a                   5.7344
_cell_length_b                   6.780
_cell_length_c                   5.4413
_cell_formula_units_Z            1
_cell_volume                     185.681
_database_code_amcsd             0012055
_exptl_crystal_density_diffrn    2.955
_cod_original_formula_sum        'Mg Ca2 P2 O10 H4'
_cod_database_code               9009927
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg 0.01100 0.01000 0.01000 0.00300 0.00200 0.00100
Ca 0.01200 0.01300 0.01200 0.00300 0.00400 0.00200
P 0.01100 0.01000 0.00900 0.00300 0.00200 0.00200
O1 0.01200 0.01300 0.00600 0.00500 0.00200 0.00500
O2 0.01100 0.01100 0.00900 0.00000 0.00100 -0.00100
O3 0.01300 0.00900 0.01400 0.00600 0.00500 0.00400
O4 0.00900 0.01100 0.00900 0.00100 0.00200 0.00400
O5 0.01100 0.01200 0.00800 0.00300 0.00300 -0.00300
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg 0.00000 0.00000 0.00000 ?
Ca 0.30310 0.75900 0.65440 ?
P 0.33360 0.24360 0.66330 ?
O1 0.33190 0.12760 0.89050 ?
O2 0.25490 0.07200 0.40280 ?
O3 0.15470 0.37400 0.63340 ?
O4 0.61850 0.38640 0.72120 ?
O5 0.94890 0.27760 0.06850 ?
H1 0.12000 0.39000 0.15000 0.00580
H2 0.77000 0.28000 0.89000 0.00140
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012055
