The microporous crystal structure of zemannite, Mg(H₂O)₆[Zn²⁺Fe³⁺(TeO₃)₃]₂·nH₂O, n ≤ 3, was re-investigated based on single-crystal X-ray diffraction data measured at 298 ± 0.5 K, 200 ± 1 K and 100 ± 3 K. So far, zemannite was described in space group P6₃ exhibiting a pronounced pseudosymmetry (P6₃/m). All refinements confirm the [Zn²⁺Fe³⁺(TeO₃)₃]¹⁻ framework topology with the extra-framework constituents (Mg atoms and H₂O molecules) being located within the channels along [001]. Measurements on a sample from the type locality revealed the unexpected occurrence of 00l reflections with l = 2n + 1, which clearly violate the 6₃ screw-axis symmetry. The minor but significant intensities of the low-order 00l reflections are assigned to the small differences in the scattering power between the Fe and Zn atoms; thus, the Zn and Fe cations are partly ordered between crystallographically distinct sites within the framework. In addition, the low symmetry allows a full order of the extra-framework atoms for the first time. A series of comparative refinement models were performed in the space groups P6₃/m, P6₃, P\(\overline{6}\), and P3. A fully ordered arrangement of the extra-framework guest atoms confirms the earlier postulated theoretical structure model with a hexahydrated Mg²⁺ ion besides additional interstitial H₂O molecules. The final refinements in space group P3 yield R1 ≤ 0.025 for the entire data sets measured at the distinct temperatures (2θ_max = 101.4°, MoKα radiation). The polarity of the arrangement in the channels is restricted to individual domains of equal twin fractions related by a mirror plane parallel to (0001).

 基于单晶X射线重新研究了钙锰矿Mg(H ₂ O) ₆ [Zn ²⁺ Fe ³⁺ (TeO ₃ ) ₃ ] ₂ · n H ₂ O，n≤3的微孔晶体结构在 298 ± 0.5 K、200 ± 1 K 和 100 ± 3 K 下测得的衍射数据。到目前为止，锌锰矿在空间群P 6 ₃中被描述为具有明显的伪对称性 ( P 6 ₃ / m )。所有改进都证实了 [Zn ²⁺ Fe ³⁺ (TeO ₃ )₃ ] ¹⁻框架拓扑，框架外成分（Mg 原子和 H ₂ O 分子）位于 [001] 通道内。对来自模式产地的样品进行的测量显示，在l  = 2 n + 1 时意外出现了 00 l反射 ，这显然违反了 6 ₃螺轴对称性。低阶 00 l的次要但显着的强度反射归因于 Fe 和 Zn 原子之间散射能力的微小差异；因此，Zn 和 Fe 阳离子在框架内的结晶学不同位点之间部分有序。此外，低对称性首次允许框架外原子的全序。在空间群P 6 ₃ / m、P 6 ₃、P \(\overline{6}\)和P 3中进行了一系列比较细化模型。框架外客体原子的完全有序排列证实了较早假设的理论结构模型除了额外的间隙 H 外还具有六水合 Mg ^2+离子_2个O分子。对于在不同温度下测量的整个数据集（2θ _max  = 101.4°，MoKα 辐射），空间群P 3的最终改进产生 R1 ≤ 0.025。通道中排列的极性仅限于由平行于 (0001) 的镜面相关的相等孪生分数的各个域。