# Atomic coordinates obtained by averaging a supercell produced from reverse Monte Carlo modeling of pair distribution function data.
# Hydrogen positions on water molecules not determined.
# Atomic displacement parameters estimated from taking the root mean square displacement of the all atoms of a type from the average position of their sites.
data_global
_chemical_name 'Arseniosiderite'
_chemical_name_structure_type 'Mitridatite'
_chemical_name_mineral 'Arseniosiderite'
_chemical_formula_sum 'Ca2 Fe3 As3 O17'
_cell_length_a 18.128
_cell_length_b 19.925
_cell_length_c 11.542
_cell_angle_alpha 90
_cell_angle_beta 95.92
_cell_angle_gamma 90
_cell_volume 4146.74
_symmetry_space_group_name_H-M 'A 1 a 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,-y,z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1	Ca2+	0.082921075	0.456903481	0.30632952	0.015
Ca2	Ca2+	0.072324769	0.301972481	0.83205475	0.015
Ca3	Ca2+	0.07271585	0.1248447	0.32524189	0.015
Ca4	Ca2+	0.413437881	0.288063138	0.21344824	0.015
Ca5	Ca2+	0.420202831	0.477866631	0.69355006	0.015
Ca6	Ca2+	0.419378131	0.139709838	0.6961763	0.015
Fe1	Fe3+	0.253440319	0.462030606	0.47588525	0.014
Fe2	Fe3+	0.245249088	0.044618437	0.25108525	0.014
Fe3	Fe3+	0.24783645	0.058032481	0.75113866	0.014
Fe4	Fe3+	0.251843525	0.206210506	0.26996017	0.014
Fe5	Fe3+	0.251289581	0.227337413	0.77563011	0.014
Fe6	Fe3+	0.247652744	0.378701488	0.25508506	0.014
Fe7	Fe3+	0.254020119	0.386625269	0.74977894	0.014
Fe8	Fe3+	0.251819413	0.297877394	0.01883786	0.014
Fe9	Fe3+	0.238401381	0.131187025	0.51484328	0.014
As1	As5+	0.09888485	0.28973625	0.17037426	0.020
As2	As5+	0.103406444	0.460521413	0.63149122	0.020
As3	As5+	0.094435062	0.145380706	0.67320735	0.020
As4	As5+	0.399527	0.468271781	0.33102394	0.020
As5	As5+	0.40106385	0.115906375	0.3863515	0.020
As6	As5+	0.403618456	0.310681775	0.88030014	0.020
As7	As5+	0.213697281	0.460100413	0.99759498	0.020
As8	As5+	0.292800656	0.132335488	0.02123721	0.020
As9	As5+	0.299034669	0.296378669	0.51899637	0.020
O1	O2-	0.017834619	0.270785238	0.12885117	0.022
O2	O2-	0.145516425	0.222551644	0.23897319	0.022
O3	O2-	0.140447231	0.355507888	0.23372435	0.022
O4	O2-	0.139418838	0.284732138	0.05136665	0.022
O5	O2-	0.018690775	0.445554419	0.6299826	0.022
O6	O2-	0.14118525	0.467229088	0.50307043	0.022
O7	O2-	0.148735538	0.393438519	0.68778392	0.022
O8	O2-	0.138154919	0.028546769	0.19754967	0.022
O9	O2-	0.011011362	0.132763169	0.62169854	0.022
O10	O2-	0.143346169	0.209733538	0.737601	0.022
O11	O2-	0.139391013	0.082751094	0.7434431	0.022
O12	O2-	0.129178144	0.152817306	0.54518633	0.022
O13	O2-	0.484150431	0.467050588	0.35752347	0.022
O14	O2-	0.356934744	0.402811456	0.26451203	0.022
O15	O2-	0.363403956	0.461565538	0.46330916	0.022
O16	O2-	0.3583624	0.037361619	0.77357328	0.022
O17	O2-	0.486844631	0.113470731	0.41391932	0.022
O18	O2-	0.347993738	0.054656725	0.31087296	0.022
O19	O2-	0.357779313	0.120634119	0.50502271	0.022
O20	O2-	0.362953875	0.179381713	0.30652591	0.022
O21	O2-	0.485620244	0.294097738	0.90060543	0.022
O22	O2-	0.362521119	0.371159388	0.79954017	0.022
O23	O2-	0.361156663	0.245397406	0.79603411	0.022
O24	O2-	0.366221538	0.301268588	0.0064634	0.022
O25	O2-	0.379609581	0.119358756	0.0425273	0.022
O26	O2-	0.253323394	0.063810819	0.94995066	0.022
O27	O2-	0.267128194	0.203045169	0.94935927	0.022
O28	O2-	0.252510063	0.1355072	0.14442885	0.022
O29	O2-	0.384770606	0.288131419	0.53165328	0.022
O30	O2-	0.262413756	0.364890869	0.44951935	0.022
O31	O2-	0.256362038	0.227213125	0.43794943	0.022
O32	O2-	0.252718669	0.301109519	0.63212562	0.022
O33	O2-	0.125405419	0.457940388	0.98601922	0.022
O34	O2-	0.252624256	0.47034915	0.87726865	0.022
O35	O2-	0.232973869	0.034377	0.56286568	0.022
O36	O2-	0.258000444	0.395628513	0.08335007	0.022
O37	O2-	0.215866813	0.117774744	0.35750654	0.022
O38	O2-	0.266502056	0.144782063	0.68490538	0.022
O39	O2-	0.277625944	0.29013285	0.18621432	0.022
O40	O2-	0.235190156	0.314082475	0.85720421	0.022
O41	O2-	0.229452738	0.471136775	0.30059998	0.022
O42	O2-	0.272587681	0.464928563	0.65511526	0.022
O43	O2-	0.487002663	0.266053275	0.38180287	0.022
O44	O2-	0.505812563	0.399338294	0.66952152	0.022
O45	O2-	0.501767113	0.060665663	0.6522114	0.022
O46	O2-	0.49597865	0.205819163	0.18347606	0.022
O47	O2-	0.499152506	0.465045563	0.85178998	0.022
O48	O2-	0.494416444	0.119722806	0.86450801	0.022
O49	O2-	0.435728113	0.454495425	0.0580513	0.022
O50	O2-	0.567553269	0.373624181	0.48111419	0.022
O51	O2-	0.56963745	0.215735806	0.00812035	0.022
#END