# generated using pymatgen data_CaFe2CuO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07828100 _cell_length_b 6.07985985 _cell_length_c 27.37704439 _cell_angle_alpha 89.87318198 _cell_angle_beta 90.00000000 _cell_angle_gamma 60.00858450 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaFe2CuO5 _chemical_formula_sum 'Ca8 Fe16 Cu8 O40' _cell_volume 876.24928552 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.17016000 0.49701700 0.14571400 1.0 Ca Ca1 1 0.66595900 0.50203100 0.34962400 1.0 Ca Ca2 1 0.83201100 0.50203100 0.84962400 1.0 Ca Ca3 1 0.33282300 0.49701700 0.64571400 1.0 Ca Ca4 1 0.83955900 0.16190100 0.15160500 1.0 Ca Ca5 1 0.99915900 0.83938800 0.35169800 1.0 Ca Ca6 1 0.16145400 0.83938800 0.85169800 1.0 Ca Ca7 1 0.99854000 0.16190100 0.65160500 1.0 Fe Fe8 1 0.66874300 0.99721700 0.25037900 1.0 Fe Fe9 1 0.33404000 0.99721700 0.75037900 1.0 Fe Fe10 1 0.33573400 0.49447800 0.45823900 1.0 Fe Fe11 1 0.82722300 0.50655600 0.04221300 1.0 Fe Fe12 1 0.66622200 0.50655600 0.54221300 1.0 Fe Fe13 1 0.16978800 0.49447800 0.95823900 1.0 Fe Fe14 1 0.00698500 0.16628400 0.45804300 1.0 Fe Fe15 1 0.17225100 0.83581200 0.04194900 1.0 Fe Fe16 1 0.99193700 0.83581200 0.54194900 1.0 Fe Fe17 1 0.82673100 0.16628400 0.95804300 1.0 Fe Fe18 1 0.33813600 0.16564500 0.36358200 1.0 Fe Fe19 1 0.50250100 0.83680800 0.13765100 1.0 Fe Fe20 1 0.66069000 0.83680800 0.63765100 1.0 Fe Fe21 1 0.49621900 0.16564500 0.86358200 1.0 Fe Fe22 1 0.16816600 0.50199200 0.25337500 1.0 Fe Fe23 1 0.32984300 0.50199200 0.75337500 1.0 Cu Cu24 1 0.66277700 0.83549900 0.45561000 1.0 Cu Cu25 1 0.50414600 0.16239400 0.04455700 1.0 Cu Cu26 1 0.33346000 0.16239400 0.54455700 1.0 Cu Cu27 1 0.50172400 0.83549900 0.95561000 1.0 Cu Cu28 1 0.16522200 0.00105300 0.25047300 1.0 Cu Cu29 1 0.83372500 0.00105300 0.75047300 1.0 Cu Cu30 1 0.66988100 0.50050800 0.24551300 1.0 Cu Cu31 1 0.82961100 0.50050800 0.74551300 1.0 O O32 1 0.49920800 0.33691800 0.20980100 1.0 O O33 1 0.83734700 0.66139900 0.29042400 1.0 O O34 1 0.50125400 0.66139900 0.79042400 1.0 O O35 1 0.16387400 0.33691800 0.70980100 1.0 O O36 1 0.66808200 0.47278800 0.46282300 1.0 O O37 1 0.13579700 0.53202600 0.03731200 1.0 O O38 1 0.33217700 0.53202600 0.53731200 1.0 O O39 1 0.85913000 0.47278800 0.96282300 1.0 O O40 1 0.49709200 0.84370900 0.20832700 1.0 O O41 1 0.34466900 0.17178600 0.29343900 1.0 O O42 1 0.48354500 0.17178600 0.79343900 1.0 O O43 1 0.65919900 0.84370900 0.70832700 1.0 O O44 1 0.32272300 0.68090500 0.29028600 1.0 O O45 1 0.02170700 0.31766900 0.21012400 1.0 O O46 1 0.66062400 0.31766900 0.71012400 1.0 O O47 1 0.99637200 0.68090500 0.79028600 1.0 O O48 1 0.82475400 0.15867800 0.29082000 1.0 O O49 1 0.98385200 0.81909900 0.20796900 1.0 O O50 1 0.19704900 0.81909900 0.70796900 1.0 O O51 1 0.01656900 0.15867800 0.79082000 1.0 O O52 1 0.50762100 0.12560200 0.11395900 1.0 O O53 1 0.62985700 0.87084100 0.38605300 1.0 O O54 1 0.49930200 0.87084100 0.88605300 1.0 O O55 1 0.36677700 0.12560200 0.61395900 1.0 O O56 1 0.86330000 0.16769500 0.03601000 1.0 O O57 1 0.02963700 0.83293700 0.46257400 1.0 O O58 1 0.13742600 0.83293700 0.96257400 1.0 O O59 1 0.96900500 0.16769500 0.53601000 1.0 O O60 1 0.33356300 0.46638000 0.38686100 1.0 O O61 1 0.79563000 0.53278600 0.11351800 1.0 O O62 1 0.67158400 0.53278600 0.61351800 1.0 O O63 1 0.20005600 0.46638000 0.88686100 1.0 O O64 1 0.20564400 0.83487500 0.11296900 1.0 O O65 1 0.03625400 0.17138100 0.38688000 1.0 O O66 1 0.79236500 0.17138100 0.88688000 1.0 O O67 1 0.95948200 0.83487500 0.61296900 1.0 O O68 1 0.49996100 0.80574200 0.02708700 1.0 O O69 1 0.30937700 0.19219900 0.47253600 1.0 O O70 1 0.49842400 0.19219900 0.97253600 1.0 O O71 1 0.69429600 0.80574200 0.52708700 1.0