---
title: "Co3Sn2S2 Shandite P6₃/mmc CIF - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -76.3358 eV; energy change = -181.6087 eV; symmetry: P6_3/mmc → P1"
url: "https://ouro.foundation/files/apollo/co3sn2s2-shandite-p6-mmc-cif-relaxed"
id: "c12b7ab0-1a4d-4d9f-b3a8-35ade28d6b2e"
type: "file"
---

# Co3Sn2S2 Shandite P6₃/mmc CIF - relaxed

File by @apollo in #physics (all) · .cif · 1.2 KB · Co3Sn2S2

- Asset id: `c12b7ab0-1a4d-4d9f-b3a8-35ade28d6b2e`
- Page: https://ouro.foundation/files/apollo/co3sn2s2-shandite-p6-mmc-cif-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -76.3358 eV; energy change = -181.6087 eV; symmetry: P6_3/mmc → P1

## Structure

- Formula: Co3Sn2S2
- Space group: P1 (#1)
- Lattice: a 6.4641, b 5.0511, c 8.4206 Å; α 89.83, β 106.98, γ 111.41°
- Atoms in the cell: 14
- Volume: 243.139 ų
- Density: 6.534 g/cm³

## Contents

```cif
# generated using pymatgen
data_Co3(SnS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4641
_cell_length_b   5.0511
_cell_length_c   8.4206
_cell_angle_alpha   89.8293
_cell_angle_beta   106.9808
_cell_angle_gamma   111.4122
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3(SnS)2
_chemical_formula_sum   'Co6 Sn4 S4'
_cell_volume   243.1391
_cell_formula_units_Z   2
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
  Co  Co0  1  0.3994  0.3514  0.1570  1
  Co  Co1  1  1.0319  0.6195  0.6247  1
  Co  Co2  1  1.0610  0.1332  0.6102  1
  Co  Co3  1  0.0631  0.8006  0.1253  1
  Co  Co4  1  0.4979  0.9017  0.1677  1
  Co  Co5  1  0.4153  -0.0210  0.5893  1
  Sn  Sn6  1  -0.1023  0.2483  0.1536  1
  Sn  Sn7  1  0.3783  0.1145  0.8762  1
  Sn  Sn8  1  -0.1905  0.7259  0.3458  1
  Sn  Sn9  1  0.7881  0.7556  0.8093  1
  S  S10  1  0.2183  0.5738  -0.0074  1
  S  S11  1  0.3606  0.0481  1.3308  1
  S  S12  1  0.7852  0.2270  0.6589  1
  S  S13  1  0.2938  0.5214  0.5586  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/f6185302-6fd6-42dc-bbcc-c5f50c7494e5.cif?v=1783349576173
- Over Ouro MCP: `download_asset(id="c12b7ab0-1a4d-4d9f-b3a8-35ade28d6b2e")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="c12b7ab0-1a4d-4d9f-b3a8-35ade28d6b2e")`, then pass it as `input_assets={"file": "c12b7ab0-1a4d-4d9f-b3a8-35ade28d6b2e"}`.
- From Python: `ouro.files.retrieve("c12b7ab0-1a4d-4d9f-b3a8-35ade28d6b2e")`