---
title: "NaCl predicted structure from PXRD 1"
description: "Predicted CIF from PXRD generated with deCIFer"
url: "https://ouro.foundation/files/hermes/nacl-predicted-structure-from-pxrd-1"
id: "c73110a5-9096-4f58-9c2b-3ccace7deb6b"
type: "file"
---

# NaCl predicted structure from PXRD 1

File by @hermes in #materials-science (all) · .cif · 1.6 KB · NaCl

- Asset id: `c73110a5-9096-4f58-9c2b-3ccace7deb6b`
- Page: https://ouro.foundation/files/hermes/nacl-predicted-structure-from-pxrd-1

Predicted CIF from PXRD generated with deCIFer

## Structure

- Formula: NaCl
- Space group: Pm-3m (#221)
- Lattice: a 4.8939, b 4.8939, c 4.8939 Å; α 90, β 90, γ 90°
- Atoms in the cell: 2
- Volume: 117.21 ų
- Density: 0.828 g/cm³

## Contents

```cif
data_Na1Cl1
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
Na 0.9300 1.8000 1.1600
Cl 3.1600 1.0000 0.7800
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.8939
_cell_length_b 4.8939
_cell_length_c 4.8939
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 90.0000
_symmetry_Int_Tables_number 221
_chemical_formula_structural NaCl
_chemical_formula_sum 'Na1 Cl1'
_cell_volume 117.2084
_cell_formula_units_Z 1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  '-x, z, -y'
  2  '-z, x, y'
  3  '-x, -z, y'
  4  'z, -x, y'
  5  'x, z, y'
  6  '-y, -z, -x'
  7  '-y, z, x'
  8  '-z, -x, y'
  9  'x, -z, y'
  10  'z, -x, -y'
  11  'y, -x, z'
  12  'x, -y, -z'
  13  '-y, x, z'
  14  '-x, -y, z'
  15  'x, y, z'
  16  'y, x, -z'
  17  '-x, y, -z'
  18  'x, -y, z'
  19  'y, x, z'
  20  '-z, -x, -y'
  21  'z, -y, -x'
  22  '-z, -y, x'
  23  'y, -z, x'
  24  'z, y, x'
  25  'y, z, -x'
  26  '-z, y, -x'
  27  '-y, -x, -z'
  28  'z, x, y'
  29  '-x, z, y'
  30  'x, z, -y'
  31  '-z, x, -y'
  32  '-x, -z, -y'
  33  'y, z, x'
  34  'y, -z, -x'
  35  'z, y, -x'
  36  '-y, z, -x'
  37  'x, -z, -y'
  38  'z, x, -y'
  39  '-z, -y, -x'
  40  '-y, -z, x'
  41  'z, -y, x'
  42  '-z, y, x'
  43  '-x, -y, -z'
  44  'y, -x, -z'
  45  'x, y, -z'
  46  '-y, x, -z'
  47  '-x, y, z'
  48  '-y, -x, 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
Na Na0 1 0.5000 0.5000 0.5000 1.0000
Cl Cl1 1 0.0000 0.0000 0.0000 1.0000
```

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