#------------------------------------------------------------------------------
#$Date: 2016-12-04 23:55:01 +0200 (Sun, 04 Dec 2016) $
#$Revision: 188875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/47/1544720.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_1544720
loop_
_publ_author_name
'Kubo, H.'
'Miura, H.'
'Hariya, Y.'
_publ_section_title
;
 Tetragonal-monoclinic transformation of cryptomelane at high temperature
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              50
_journal_page_last               63
_journal_volume                  15
_journal_year                    1990
_chemical_formula_sum
'Ba0.06 Fe0.16 H0.32 K0.98 Mn7.84 Na0.33 O16.16'
_chemical_name_common            (K0.98Na0.33Ba0.06)(Mn7.84Fe0.16)O16*0.16H2O
_chemical_name_mineral           cryptomelane
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.832(1)
_cell_length_b                   9.832(1)
_cell_length_c                   2.8648(5)
_cell_volume                     276.94(6)
_cod_data_source_file            tetra-cryptomelane.cif
_cod_data_source_block           cryptomelane
_cod_original_formula_sum
'K0.98 Na0.33 Ba0.06 Mn7.84 Fe0.16 H0.32 O16.16'
_cod_database_code               1544720
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z'
'x, y, -z'
'-y, x, z'
'y, -x, -z'
'y, -x, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
A 0.4900 0.000000 0.000000 0.500000 Biso 3.826921 K
A 0.1650 0.000000 0.000000 0.500000 Biso 3.826921 Na
A 0.0300 0.000000 0.000000 0.500000 Biso 3.826921 Ba
Mn 0.9800 0.16647(9) 0.34911(9) 0.000000 Biso 0.403221 Mn
Mn 0.0200 0.16647(9) 0.34911(9) 0.000000 Biso 0.403221 Fe
O1 1.0 0.2019(4) 0.1539(5) 0.000000 Biso 0.680576 O
O2 1.0 0.1651(5) 0.5424(4) 0.000000 Biso 0.658372 O
