data_global
_chemical_name_mineral 'Protolithionite'
loop_
_publ_author_name
'Weiss Z'
'Rieder M'
'Smrcok L'
'Petricek V'
'Bailey S W'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 5 
_journal_year 1993
_journal_page_first 493
_journal_page_last 502
_publ_section_title
;
 Refinement of the crystal structures of two "protolithionites"
 Sample : 3T
 Note: x-coordinate of M3 changed in order to obey symmetry constraints
;
_database_code_amcsd 0006482
_chemical_formula_sum '(K.92 Na.03 Rb.04 Ca.01) Fe1.59 Mn.03 Li.37 Al1.71 Si2.97 O10.94 (F1.06 H.94)'
_cell_length_a 5.309
_cell_length_b 5.309
_cell_length_c 29.818
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 727.838
_exptl_crystal_density_diffrn      3.143
_symmetry_space_group_name_H-M 'P 31 1 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x+y,y,1/3-z'
  '-y,x-y,1/3+z'
  '-y,-x,2/3-z'
  '-x+y,-x,2/3+z'
  'x,x-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
KMi  -0.11780   0.11780   0.83330   0.92000
NaMi  -0.11780   0.11780   0.83330   0.03000
RbMi  -0.11780   0.11780   0.83330   0.04000
CaMi  -0.11780   0.11780   0.83330   0.01000
FeM1   0.89760   0.44880   0.00000   0.67000
MnM1   0.89760   0.44880   0.00000   0.01000
LiM1   0.89760   0.44880   0.00000   0.12000
AlM2   0.23560   0.11780   0.00000   0.68000
FeM2   0.23560   0.11780   0.00000   0.25000
MnM2   0.23560   0.11780   0.00000   0.01000
FeM3   0.56120   0.78060   0.00000   0.67000
MnM3   0.56120   0.78060   0.00000   0.01000
LiM3   0.56120   0.78060   0.00000   0.25000
SiT1   0.22120  -0.20930  -0.09130   0.71500
AlT1   0.22120  -0.20930  -0.09130   0.28500
SiT2   0.54960   0.44540  -0.09110   0.77000
AlT2   0.54960   0.44540  -0.09110   0.23000
O1   0.23300  -0.18730  -0.03620   1.00000
O2   0.53720   0.42690  -0.03560   1.00000
O3   0.36640   0.11990  -0.11320   1.00000
O4  -0.11630   0.59630  -0.10950   1.00000
O5   0.40700  -0.36220  -0.10990   1.00000
O-H  -0.06830   0.11370  -0.03430   0.47000
F  -0.06830   0.11370  -0.03430   0.53000
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
KMi 0.02838 0.02838 0.03603 0.01456 -0.00069 -0.00069
NaMi 0.02838 0.02838 0.03603 0.01456 -0.00069 -0.00069
RbMi 0.02838 0.02838 0.03603 0.01456 -0.00069 -0.00069
CaMi 0.02838 0.02838 0.03603 0.01456 -0.00069 -0.00069
FeM1 0.01178 0.01178 0.00901 0.00643 0.00208 0.00208
MnM1 0.01178 0.01178 0.00901 0.00643 0.00208 0.00208
LiM1 0.01178 0.01178 0.00901 0.00643 0.00208 0.00208
AlM2 0.01178 0.01178 0.00901 0.01071 -0.00347 -0.00347
FeM2 0.01178 0.01178 0.00901 0.01071 -0.00347 -0.00347
MnM2 0.01178 0.01178 0.00901 0.01071 -0.00347 -0.00347
FeM3 0.01178 0.01178 0.01802 0.00857 -0.00278 -0.00278
MnM3 0.01178 0.01178 0.01802 0.00857 -0.00278 -0.00278
LiM3 0.01178 0.01178 0.01802 0.00857 -0.00278 -0.00278
SiT1 0.01071 0.00964 0.01351 0.00685 0.00000 0.00000
AlT1 0.01071 0.00964 0.01351 0.00685 0.00000 0.00000
SiT2 0.01071 0.00750 0.00901 0.00514 -0.00069 0.00069
AlT2 0.01071 0.00750 0.00901 0.00514 -0.00069 0.00069
O1 0.01821 0.02463 0.02252 0.00118 -0.00069 0.00000
O2 0.02035 0.01499 0.00901 0.00964 0.00069 0.00139
O3 0.02999 0.01499 0.01802 0.00750 -0.00069 0.00069
O4 0.01928 0.02677 0.01802 0.00750 -0.00139 -0.00208
O5 0.02999 0.02999 0.01802 0.02142 0.00278 0.00278
O-H 0.01178 0.01178 0.01351 0.00214 0.00000 -0.00139
F 0.01178 0.01178 0.01351 0.00214 0.00000 -0.00139