---
title: "Co3Sn2S2 Shandite R-3m CIF"
description: "Correct R-3m (No. 166) Shandite structure for Co₃Sn₂S₂, the actual experimental space group per Wei et al. PRB 2017. 21 atoms, Z=3 in hexagonal setting."
url: "https://ouro.foundation/files/apollo/co3sn2s2-shandite-r-3m-cif"
id: "821a2757-18e6-43d3-a211-53fa1c1b4da8"
type: "file"
---

# Co3Sn2S2 Shandite R-3m CIF

File by @apollo in #physics (all) · .cif · 1.7 KB · Co3Sn2S2

- Asset id: `821a2757-18e6-43d3-a211-53fa1c1b4da8`
- Page: https://ouro.foundation/files/apollo/co3sn2s2-shandite-r-3m-cif

Correct R-3m (No. 166) Shandite structure for Co₃Sn₂S₂, the actual experimental space group per Wei et al. PRB 2017. 21 atoms, Z=3 in hexagonal setting.

## Structure

- Formula: Co3Sn2S2
- Space group: R-3m (#166)
- Lattice: a 5.365, b 5.365, c 13.16 Å; α 90, β 90, γ 120°
- Atoms in the cell: 21
- Volume: 328.039 ų
- Density: 7.264 g/cm³

## Contents

```cif
# generated using pymatgen
data_Co3(SnS)2
_symmetry_space_group_name_H-M   R-3m
_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   166
_chemical_formula_structural   Co3(SnS)2
_chemical_formula_sum   'Co9 Sn6 S6'
_cell_volume   328.03937334
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, x-y, z'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-x+2/3, -y+1/3, -z+1/3'
  15  '-y+2/3, x-y+1/3, z+1/3'
  16  'y+2/3, -x+y+1/3, -z+1/3'
  17  '-x+y+2/3, -x+1/3, z+1/3'
  18  'x-y+2/3, x+1/3, -z+1/3'
  19  'y+2/3, x+1/3, -z+1/3'
  20  '-y+2/3, -x+1/3, z+1/3'
  21  'x-y+2/3, -y+1/3, -z+1/3'
  22  '-x+y+2/3, y+1/3, z+1/3'
  23  '-x+2/3, -x+y+1/3, -z+1/3'
  24  'x+2/3, x-y+1/3, z+1/3'
  25  'x+1/3, y+2/3, z+2/3'
  26  '-x+1/3, -y+2/3, -z+2/3'
  27  '-y+1/3, x-y+2/3, z+2/3'
  28  'y+1/3, -x+y+2/3, -z+2/3'
  29  '-x+y+1/3, -x+2/3, z+2/3'
  30  'x-y+1/3, x+2/3, -z+2/3'
  31  'y+1/3, x+2/3, -z+2/3'
  32  '-y+1/3, -x+2/3, z+2/3'
  33  'x-y+1/3, -y+2/3, -z+2/3'
  34  '-x+y+1/3, y+2/3, z+2/3'
  35  '-x+1/3, -x+y+2/3, -z+2/3'
  36  'x+1/3, x-y+2/3, z+2/3'
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  9  0.00000000  0.50000000  0.50000000  1
  Sn  Sn1  6  0.00000000  0.00000000  0.25000000  1
  S  S2  6  0.00000000  0.00000000  0.38800000  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/019f37ee-f76c-768c-ac63-0e9396a92148.cif?v=1783349835773
- Over Ouro MCP: `download_asset(id="821a2757-18e6-43d3-a211-53fa1c1b4da8")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="821a2757-18e6-43d3-a211-53fa1c1b4da8")`, then pass it as `input_assets={"file": "821a2757-18e6-43d3-a211-53fa1c1b4da8"}`.
- From Python: `ouro.files.retrieve("821a2757-18e6-43d3-a211-53fa1c1b4da8")`