# generated using pymatgen data_CaCuMo2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.11016200 _cell_length_b 10.64679200 _cell_length_c 10.96314164 _cell_angle_alpha 85.27742210 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCuMo2O7 _chemical_formula_sum 'Ca6 Cu6 Mo12 O42' _cell_volume 1059.74887738 _cell_formula_units_Z 6 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 0.43499700 0.81976000 0.57495900 1.0 Ca Ca1 1 0.93073700 0.50000000 0.75000000 1.0 Ca Ca2 1 0.43499700 0.18024000 0.92504100 1.0 Ca Ca3 1 0.06926300 0.50000000 0.25000000 1.0 Ca Ca4 1 0.56500300 0.18024000 0.42504100 1.0 Ca Ca5 1 0.56500300 0.81976000 0.07495900 1.0 Cu Cu6 1 0.93575700 0.20509500 0.41146800 1.0 Cu Cu7 1 0.06424300 0.79490500 0.58853200 1.0 Cu Cu8 1 0.44515000 0.50000000 0.25000000 1.0 Cu Cu9 1 0.93575700 0.79490500 0.08853200 1.0 Cu Cu10 1 0.55485000 0.50000000 0.75000000 1.0 Cu Cu11 1 0.06424300 0.20509500 0.91146800 1.0 Mo Mo12 1 0.20812200 0.82889300 0.29033400 1.0 Mo Mo13 1 0.74106500 0.84208900 0.38225400 1.0 Mo Mo14 1 0.25893500 0.84208900 0.88225400 1.0 Mo Mo15 1 0.79187800 0.82889300 0.79033400 1.0 Mo Mo16 1 0.28837400 0.51342600 0.96314800 1.0 Mo Mo17 1 0.74106500 0.15791100 0.11774600 1.0 Mo Mo18 1 0.71162600 0.51342600 0.46314800 1.0 Mo Mo19 1 0.25893500 0.15791100 0.61774600 1.0 Mo Mo20 1 0.28837400 0.48657400 0.53685200 1.0 Mo Mo21 1 0.71162600 0.48657400 0.03685200 1.0 Mo Mo22 1 0.79187800 0.17110700 0.70966600 1.0 Mo Mo23 1 0.20812200 0.17110700 0.20966600 1.0 O O24 1 0.78231000 0.80165900 0.96083000 1.0 O O25 1 0.76324100 0.15837400 0.28115700 1.0 O O26 1 0.85045100 0.00000000 0.75000000 1.0 O O27 1 0.88333000 0.48842100 0.11248000 1.0 O O28 1 0.38977800 0.04609100 0.57053000 1.0 O O29 1 0.92774500 0.72734600 0.71481900 1.0 O O30 1 0.35100200 0.69195300 0.94153700 1.0 O O31 1 0.11667000 0.48842100 0.61248000 1.0 O O32 1 0.71624300 0.52615000 0.87062400 1.0 O O33 1 0.38977800 0.95390900 0.92947000 1.0 O O34 1 0.71624300 0.47385000 0.62937600 1.0 O O35 1 0.42429800 0.41690000 0.88312100 1.0 O O36 1 0.91232400 0.14156900 0.04421300 1.0 O O37 1 0.07225500 0.72734600 0.21481900 1.0 O O38 1 0.64899800 0.30804700 0.05846300 1.0 O O39 1 0.35100200 0.30804700 0.55846300 1.0 O O40 1 0.92774500 0.27265400 0.78518100 1.0 O O41 1 0.61022200 0.95390900 0.42947000 1.0 O O42 1 0.21769000 0.80165900 0.46083000 1.0 O O43 1 0.57570200 0.58310000 0.11687900 1.0 O O44 1 0.38186400 0.18703600 0.28441200 1.0 O O45 1 0.28375700 0.47385000 0.12937600 1.0 O O46 1 0.08767600 0.14156900 0.54421300 1.0 O O47 1 0.28375700 0.52615000 0.37062400 1.0 O O48 1 0.88333000 0.51157900 0.38752000 1.0 O O49 1 0.57570200 0.41690000 0.38312100 1.0 O O50 1 0.11667000 0.51157900 0.88752000 1.0 O O51 1 0.61813600 0.18703600 0.78441200 1.0 O O52 1 0.61813600 0.81296400 0.71558800 1.0 O O53 1 0.08767600 0.85843100 0.95578700 1.0 O O54 1 0.07225500 0.27265400 0.28518100 1.0 O O55 1 0.78231000 0.19834100 0.53917000 1.0 O O56 1 0.14954900 0.00000000 0.25000000 1.0 O O57 1 0.23675900 0.15837400 0.78115700 1.0 O O58 1 0.61022200 0.04609100 0.07053000 1.0 O O59 1 0.91232400 0.85843100 0.45578700 1.0 O O60 1 0.21769000 0.19834100 0.03917000 1.0 O O61 1 0.76324100 0.84162600 0.21884300 1.0 O O62 1 0.42429800 0.58310000 0.61687900 1.0 O O63 1 0.64899800 0.69195300 0.44153700 1.0 O O64 1 0.23675900 0.84162600 0.71884300 1.0 O O65 1 0.38186400 0.81296400 0.21558800 1.0