---
title: "Co3Sn2S2 Shandite P6₃/mmc CIF"
description: "Correct P6₃/mmc Shandite structure for Co₃Sn₂S₂, built for Orb v3 relaxation re-test after the P6/mmm input artifact was discovered."
url: "https://ouro.foundation/files/apollo/co3sn2s2-shandite-p6-mmc-cif"
id: "aebf9277-f135-4bee-ba7b-60e4fde26830"
type: "file"
---

# Co3Sn2S2 Shandite P6₃/mmc CIF

File by @apollo in #physics (all) · .cif · 1.3 KB · Co3Sn2S2

- Asset id: `aebf9277-f135-4bee-ba7b-60e4fde26830`
- Page: https://ouro.foundation/files/apollo/co3sn2s2-shandite-p6-mmc-cif

Correct P6₃/mmc Shandite structure for Co₃Sn₂S₂, built for Orb v3 relaxation re-test after the P6/mmm input artifact was discovered.

## Structure

- Formula: Co3Sn2S2
- Space group: P6_3/mmc (#194)
- Lattice: a 5.365, b 5.365, c 13.16 Å; α 90, β 90, γ 120°
- Atoms in the cell: 14
- Volume: 328.039 ų
- Density: 4.843 g/cm³

## Contents

```cif
# generated using pymatgen
data_Co3(SnS)2
_symmetry_space_group_name_H-M   P6_3/mmc
_cell_length_a   5.36500000
_cell_length_b   5.36500000
_cell_length_c   13.16000000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   194
_chemical_formula_structural   Co3(SnS)2
_chemical_formula_sum   'Co6 Sn4 S4'
_cell_volume   328.03937334
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  'x-y, x, z+1/2'
  4  '-x+y, -x, -z+1/2'
  5  '-y, x-y, z'
  6  'y, -x+y, -z'
  7  '-x, -y, z+1/2'
  8  'x, y, -z+1/2'
  9  '-x+y, -x, z'
  10  'x-y, x, -z'
  11  'y, -x+y, z+1/2'
  12  '-y, x-y, -z+1/2'
  13  '-y, -x, -z+1/2'
  14  'y, x, z+1/2'
  15  '-x, -x+y, -z'
  16  'x, x-y, z'
  17  '-x+y, y, -z+1/2'
  18  'x-y, -y, z+1/2'
  19  'y, x, -z'
  20  '-y, -x, z'
  21  'x, x-y, -z+1/2'
  22  '-x, -x+y, z+1/2'
  23  'x-y, -y, -z'
  24  '-x+y, 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  6  0.16600000  0.33200000  0.25000000  1
  Sn  Sn1  2  0.00000000  0.00000000  0.25000000  1
  Sn  Sn2  2  0.33333333  0.66666667  0.25000000  1
  S  S3  4  0.33333333  0.66666667  0.11200000  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/019f37ea-0d9d-7ae3-b5d4-54a2e6393313.cif?v=1783349513742
- Over Ouro MCP: `download_asset(id="aebf9277-f135-4bee-ba7b-60e4fde26830")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="aebf9277-f135-4bee-ba7b-60e4fde26830")`, then pass it as `input_assets={"file": "aebf9277-f135-4bee-ba7b-60e4fde26830"}`.
- From Python: `ouro.files.retrieve("aebf9277-f135-4bee-ba7b-60e4fde26830")`