data_global _amcsd_formula_title 'NH4Cu4S3' loop_ _publ_author_name 'Purdy A P' _journal_name_full 'Chemistry of Materials' _journal_volume 10 _journal_year 1998 _journal_page_first 692 _journal_page_last 694 _publ_section_title ; Ammonothermal crystal growth of sulfide materials ; _database_code_amcsd 0020309 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'N H4 Cu4 S3' _cell_length_a 3.9101 _cell_length_b 3.9101 _cell_length_c 9.4758 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 144.874 _exptl_crystal_density_diffrn 4.223 _symmetry_space_group_name_H-M 'P 4/m m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,z' 'y,x,-z' 'y,-x,-z' '-y,x,z' 'x,-y,z' '-x,y,-z' 'x,y,-z' '-x,-y,z' 'y,x,z' '-y,-x,-z' '-y,x,-z' 'y,-x,z' '-x,y,z' 'x,-y,-z' '-x,-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 N -0.50000 0.50000 0.00000 1.00000 0.01900 H1 -0.61210 0.38790 0.03850 0.25000 0.01100 H2 -0.38790 0.61210 -0.03850 0.25000 0.01100 Cu 0.00000 -0.50000 0.34295 1.00000 0.02210 S1 0.00000 0.00000 0.21210 1.00000 0.01240 S2 -0.50000 -0.50000 0.50000 1.00000 0.01180 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 N 0.02100 0.02100 0.01700 0.00000 0.00000 0.00000 Cu 0.02510 0.01350 0.02780 0.00000 0.00000 0.00000 S1 0.01160 0.01160 0.01390 0.00000 0.00000 0.00000 S2 0.01260 0.01260 0.01020 0.00000 0.00000 0.00000