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#$Date: 2023-12-03 20:10:13 +0200 (Sun, 03 Dec 2023) $
#$Revision: 287953 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/89/1548974.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_1548974
loop_
_publ_author_name
'Brindley, G. W.'
'Wan, H. M.'
_publ_section_title
;
 Composition, structures, and thermal behavior of nickel-containing
 minerals in the lizardite-nepouite series
;
_journal_coden_ASTM              AMMIAY
_journal_name_full               'American Mineralogist'
_journal_page_first              863
_journal_page_last               871
_journal_volume                  60
_journal_year                    1975
_chemical_formula_structural     '(Ni.92 Mg.08)3 (Si2 O5 (O H)4)'
_chemical_formula_sum            'H4 Mg0.24 Ni2.76 O9 Si2'
_chemical_name_mineral           Nepouite
_space_group_IT_number           8
_symmetry_Int_Tables_number      8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.29(2)
_cell_length_b                   9.17(3)
_cell_length_c                   7.26(2)
_cell_volume                     352(2)
_cod_data_source_file            Ni3Si2O50H4_Cm_Brindley_DC295.cif
_cod_data_source_block           chateigner
_cod_original_cell_volume        352.18
_cod_database_code               1548974
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, -y, z'
2 'x, y, z'
3 'x+1/2, -y+1/2, z'
4 'x+1/2, y+1/2, z'
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_U_iso_or_equiv
Ni1 Ni2+ 4 b 0.339 0.331 0.452 .92 0 0.051(8)
Mg1 Mg2+ 4 b 0.339 0.331 0.452 .08 0 0.051(8)
Ni2 Ni2+ 2 a 0.312 0 0.388 .92 0 0.015(7)
Mg2 Mg2+ 2 a 0.312 0 0.388 .08 0 0.015(7)
Si1 Si4+ 4 b 0.499 0.162 0.063 1. 0 0.014(4)
O1 O2- 2 a 0.509 0 -.015 1. 0 0.109(28)
O2 O2- 4 b 0.273 0.272 0.068 1. 0 0.180(36)
O3 O2- 4 b 0.513 0.165 0.279 1. 0 0.061(7)
O4 O2- 2 a 0.501 0.5 0.255 1. 1 0.030(18)
O5 O2- 4 b 0.152 0.158 0.597 1. 1 0.032(11)
O6 O2- 2 a 0.164 0.5 0.547 1. 1 0.025(11)
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+ 1
Mg2+ 2
Ni2+ 2
O2- -2
Si4+ 4
