data_global
_chemical_name_mineral 'Calciojohillerite'
loop_
_publ_author_name
'Pekov I V'
'Koshlyakova N N'
'Agakhanov A A'
'Zubkova N V'
'Belakovskiy D I'
'Vigasina M F'
'Turchkova A G'
'Sidorov E G'
'Pushcharovsky D Y'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 85 
_journal_year 2021
_journal_page_first 215
_journal_page_last 223
_publ_section_title
;
 New arsenate minerals from the Arsenatnaya fumarole, Tolbachik volcano, Kamchatka,
 Russia. XV. Calciojohillerite, NaCaMgMg2(AsO4)3, a member of the alluaudite group
;
_database_code_amcsd 0020958
_chemical_compound_source 'Arsenatnaya fumarole, Tolbachik volcano, Kamchatka, Russia'
_chemical_formula_sum 'Ca.7 Na1.24 Cu.02 K.01 Mg2.65 Mn.05 Fe.25 Al.05 (As2.85 P.15) O12'
_cell_length_a 11.8405
_cell_length_b 12.7836
_cell_length_c 6.69165
_cell_angle_alpha 90
_cell_angle_beta 112.425
_cell_angle_gamma 90
_cell_volume 936.282
_exptl_crystal_density_diffrn      3.908
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
CaA1   0.50000   0.00000   0.00000   0.70000   0.01920
NaA1   0.50000   0.00000   0.00000   0.25000   0.01920
CuA1*   0.00000   0.50270   0.25000   0.02000   0.00600
NaA2*   0.00000  -0.00980   0.25000   0.99000   0.02610
KA2*   0.00000  -0.00980   0.25000   0.01000   0.02610
MgM1   0.00000   0.26340   0.25000   0.95000   0.00760
MnM1   0.00000   0.26340   0.25000   0.05000   0.00760
MgM2   0.28625   0.65740   0.37724   0.85000   0.00519
FeM2   0.28625   0.65740   0.37724   0.12500   0.00519
AlM2   0.28625   0.65740   0.37724   0.02500   0.00519
As1   0.00000   0.71086   0.25000   0.95000   0.00595
P1   0.00000   0.71086   0.25000   0.05000   0.00595
As2   0.23151   0.88687   0.12070   0.95000   0.00563
P2   0.23151   0.88687   0.12070   0.05000   0.00563
O1   0.46311   0.71706   0.52390   1.00000   0.01010
O2   0.10889   0.62355   0.26290   1.00000   0.01500
O3   0.34097   0.67044   0.12140   1.00000   0.00960
O4   0.11777   0.39710   0.31990   1.00000   0.01110
O5   0.21645   0.81611   0.32040   1.00000   0.01060
O6   0.33719   0.50319   0.39580   1.00000   0.01140
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
CaA1 0.02450 0.01050 0.01450 -0.00290 -0.00160 0.00020
NaA1 0.02450 0.01050 0.01450 -0.00290 -0.00160 0.00020
NaA2' 0.01330 0.05070 0.01340 0.00000 0.00400 0.00000
KA2' 0.01330 0.05070 0.01340 0.00000 0.00400 0.00000
MgM1 0.00760 0.00710 0.00890 0.00000 0.00400 0.00000
MnM1 0.00760 0.00710 0.00890 0.00000 0.00400 0.00000
MgM2 0.00520 0.00520 0.00540 -0.00007 0.00230 -0.00006
FeM2 0.00520 0.00520 0.00540 -0.00007 0.00230 -0.00006
AlM2 0.00520 0.00520 0.00540 -0.00007 0.00230 -0.00006
As1 0.00652 0.00518 0.00573 0.00000 0.00187 0.00000
P1 0.00652 0.00518 0.00573 0.00000 0.00187 0.00000
As2 0.00588 0.00538 0.00556 -0.00004 0.00211 -0.00014
P2 0.00588 0.00538 0.00556 -0.00004 0.00211 -0.00014
O1 0.00920 0.01340 0.00810 -0.00170 0.00370 -0.00200
O2 0.01020 0.01170 0.01960 0.00280 0.00190 -0.00530
O3 0.01110 0.00990 0.00790 -0.00320 0.00390 -0.00180
O4 0.00720 0.00990 0.01570 -0.00020 0.00380 -0.00030
O5 0.01290 0.01100 0.00830 0.00000 0.00470 0.00070
O6 0.01230 0.00740 0.01480 -0.00170 0.00560 0.00120