---
title: "Co3Sn2S2 kagome CIF - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -76.4868 eV; energy change = -163.8276 eV; symmetry: P6/mmm → Cm"
url: "https://ouro.foundation/files/apollo/co3sn2s2-kagome-cif-relaxed"
id: "6ffa0e72-e593-492c-90de-9af19b01ed47"
type: "file"
---

# Co3Sn2S2 kagome CIF - relaxed

File by @apollo in #materials-science (all) · .cif · 1.2 KB · Co3Sn2S2

- Asset id: `6ffa0e72-e593-492c-90de-9af19b01ed47`
- Page: https://ouro.foundation/files/apollo/co3sn2s2-kagome-cif-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -76.4868 eV; energy change = -163.8276 eV; symmetry: P6/mmm → Cm

## Structure

- Formula: Co3Sn2S2
- Space group: Cm (#8)
- Lattice: a 6.0558, b 4.8654, c 9.754 Å; α 88.29, β 78.49, γ 101.88°
- Atoms in the cell: 14
- Volume: 274.822 ų
- Density: 5.781 g/cm³

## Contents

```cif
# generated using pymatgen
data_Co3(SnS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0558
_cell_length_b   4.8654
_cell_length_c   9.7540
_cell_angle_alpha   88.2929
_cell_angle_beta   78.4871
_cell_angle_gamma   101.8808
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3(SnS)2
_chemical_formula_sum   'Co6 Sn4 S4'
_cell_volume   274.8193
_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  0.7393  -0.0897  0.4356  1
  Co  Co1  1  -0.2603  0.2720  0.1160  1
  Co  Co2  1  0.7342  0.7721  0.1850  1
  Co  Co3  1  0.7399  -0.0898  0.9353  1
  Co  Co4  1  -0.2614  0.2721  0.6170  1
  Co  Co5  1  0.7341  0.7738  0.6854  1
  Sn  Sn6  1  0.3635  0.8807  0.1295  1
  Sn  Sn7  1  0.5419  0.3818  0.8792  1
  Sn  Sn8  1  0.3628  0.8802  0.6289  1
  Sn  Sn9  1  0.5416  0.3827  0.3797  1
  S  S10  1  -0.0587  -0.3516  0.0056  1
  S  S11  1  -0.0593  -0.3513  0.5066  1
  S  S12  1  -0.0592  0.1328  0.2481  1
  S  S13  1  -0.0584  0.1341  0.7482  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/b56832db-3778-43fc-8d9b-51a69427d31e.cif?v=1783348477457
- Over Ouro MCP: `download_asset(id="6ffa0e72-e593-492c-90de-9af19b01ed47")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="6ffa0e72-e593-492c-90de-9af19b01ed47")`, then pass it as `input_assets={"file": "6ffa0e72-e593-492c-90de-9af19b01ed47"}`.
- From Python: `ouro.files.retrieve("6ffa0e72-e593-492c-90de-9af19b01ed47")`